REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p7r_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAVHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.482 175.510 -0.047 0.000 1.280 10 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 10 N CB 0.000 38.465 38.487 -0.038 0.000 1.341 11 L N 1.016 122.213 121.223 -0.042 0.000 2.334 11 L HA 0.768 5.106 4.340 -0.005 0.000 0.277 11 L C 0.691 177.553 176.870 -0.012 0.000 1.075 11 L CA -1.028 53.789 54.840 -0.038 0.000 0.804 11 L CB 1.166 43.202 42.059 -0.039 0.000 1.174 11 L HN 0.715 nan 8.230 nan 0.000 0.438 12 A N 4.187 127.008 122.820 0.001 0.000 2.327 12 A HA 0.626 4.943 4.320 -0.005 0.000 0.283 12 A C -2.213 175.406 177.584 0.058 0.000 1.127 12 A CA -1.447 50.610 52.037 0.034 0.000 0.810 12 A CB -0.090 18.942 19.000 0.053 0.000 1.066 12 A HN 0.525 nan 8.150 nan 0.000 0.492 13 P HA 0.065 nan 4.420 nan 0.000 0.264 13 P C -0.370 176.965 177.300 0.059 0.000 1.193 13 P CA -0.075 63.050 63.100 0.042 0.000 0.763 13 P CB 0.435 32.153 31.700 0.029 0.000 0.810 14 L N 6.927 128.168 121.223 0.029 0.000 2.513 14 L HA 0.141 4.478 4.340 -0.005 0.000 0.272 14 L C -1.931 174.881 176.870 -0.097 0.000 1.187 14 L CA -1.130 53.689 54.840 -0.034 0.000 0.895 14 L CB -0.578 41.434 42.059 -0.079 0.000 1.147 14 L HN 0.319 nan 8.230 nan 0.000 0.483 15 P HA 0.121 nan 4.420 nan 0.000 0.268 15 P C -2.092 175.157 177.300 -0.085 0.000 1.205 15 P CA -0.916 62.116 63.100 -0.112 0.000 0.771 15 P CB 0.289 31.888 31.700 -0.168 0.000 0.858 16 P HA -0.235 nan 4.420 nan 0.000 0.216 16 P C 1.103 178.443 177.300 0.066 0.000 1.154 16 P CA 1.618 64.742 63.100 0.040 0.000 0.865 16 P CB -0.352 31.377 31.700 0.048 0.000 0.789 17 H N -2.143 116.869 119.070 -0.097 0.000 2.547 17 H HA 0.135 4.689 4.556 -0.005 0.000 0.266 17 H C -0.008 175.276 175.328 -0.073 0.000 0.988 17 H CA 0.050 56.064 56.048 -0.055 0.000 1.147 17 H CB -1.126 28.633 29.762 -0.006 0.000 1.365 17 H HN -0.059 nan 8.280 nan 0.000 0.589 18 V N 3.810 123.412 119.914 -0.520 0.000 2.406 18 V HA 0.230 4.347 4.120 -0.005 0.000 0.272 18 V C -2.139 173.780 176.094 -0.293 0.000 1.043 18 V CA -1.725 60.226 62.300 -0.583 0.000 0.915 18 V CB 1.311 32.466 31.823 -1.115 0.000 0.988 18 V HN 0.189 nan 8.190 nan 0.000 0.466 19 P HA 0.171 nan 4.420 nan 0.000 0.276 19 P C 0.826 178.032 177.300 -0.156 0.000 1.235 19 P CA -0.381 62.642 63.100 -0.128 0.000 0.772 19 P CB 0.623 32.190 31.700 -0.222 0.000 0.871 20 E N 3.161 123.350 120.200 -0.018 0.000 2.267 20 E HA -0.252 4.095 4.350 -0.005 0.000 0.197 20 E C 1.194 177.828 176.600 0.057 0.000 0.998 20 E CA 1.531 57.938 56.400 0.011 0.000 0.830 20 E CB -0.916 28.810 29.700 0.043 0.000 0.751 20 E HN 0.671 nan 8.360 nan 0.000 0.491 21 H N 0.232 119.323 119.070 0.034 0.000 2.555 21 H HA 0.168 4.721 4.556 -0.005 0.000 0.269 21 H C 1.490 176.867 175.328 0.081 0.000 0.988 21 H CA 0.223 56.302 56.048 0.051 0.000 1.178 21 H CB -0.243 29.542 29.762 0.038 0.000 1.373 21 H HN 0.154 nan 8.280 nan 0.000 0.588 22 L N 1.253 122.362 121.223 -0.190 0.000 2.728 22 L HA 0.223 4.560 4.340 -0.005 0.000 0.238 22 L C 0.059 176.990 176.870 0.101 0.000 1.143 22 L CA -0.266 54.554 54.840 -0.033 0.000 0.937 22 L CB 0.958 43.002 42.059 -0.025 0.000 1.225 22 L HN -0.038 nan 8.230 nan 0.000 0.507 23 V N 0.978 120.947 119.914 0.092 0.000 2.427 23 V HA 0.086 4.203 4.120 -0.005 0.000 0.268 23 V C -0.650 175.562 176.094 0.197 0.000 1.046 23 V CA 0.137 62.519 62.300 0.137 0.000 0.970 23 V CB 0.975 32.848 31.823 0.083 0.000 1.001 23 V HN 0.096 nan 8.190 nan 0.000 0.476 24 F N 4.190 124.147 119.950 0.012 0.000 2.771 24 F HA 0.430 4.955 4.527 -0.005 0.000 0.365 24 F C 0.455 176.242 175.800 -0.021 0.000 1.169 24 F CA -0.927 57.075 58.000 0.003 0.000 1.093 24 F CB 1.195 40.198 39.000 0.005 0.000 1.363 24 F HN 0.495 nan 8.300 nan 0.000 0.496 25 D N 6.023 126.273 120.400 -0.250 0.000 2.826 25 D HA -0.076 4.562 4.640 -0.005 0.000 0.229 25 D C -0.006 176.147 176.300 -0.244 0.000 1.091 25 D CA 0.537 54.400 54.000 -0.228 0.000 1.061 25 D CB -0.591 40.083 40.800 -0.209 0.000 1.155 25 D HN 0.256 nan 8.370 nan 0.000 0.450 26 F N 1.582 121.376 119.950 -0.260 0.000 2.471 26 F HA 0.128 4.652 4.527 -0.005 0.000 0.353 26 F C 0.474 176.136 175.800 -0.230 0.000 1.113 26 F CA -0.549 57.328 58.000 -0.205 0.000 1.262 26 F CB 0.857 39.834 39.000 -0.038 0.000 1.146 26 F HN -0.151 nan 8.300 nan 0.000 0.578 27 D N 6.697 126.472 120.400 -1.041 0.000 2.446 27 D HA 0.122 4.759 4.640 -0.005 0.000 0.251 27 D C 0.843 176.523 176.300 -1.033 0.000 1.137 27 D CA -0.449 53.122 54.000 -0.716 0.000 0.890 27 D CB 0.815 41.361 40.800 -0.423 0.000 1.071 27 D HN 0.705 nan 8.370 nan 0.000 0.528 28 M N 1.764 120.900 119.600 -0.774 0.000 2.267 28 M HA -0.145 4.332 4.480 -0.005 0.000 0.263 28 M C 0.335 176.373 176.300 -0.437 0.000 1.063 28 M CA 1.419 56.341 55.300 -0.629 0.000 1.090 28 M CB -0.356 32.099 32.600 -0.240 0.000 1.392 28 M HN 0.218 nan 8.290 nan 0.000 0.422 29 Y N 0.617 120.824 120.300 -0.154 0.000 2.466 29 Y HA 0.240 4.788 4.550 -0.005 0.000 0.272 29 Y C 0.576 176.421 175.900 -0.093 0.000 1.169 29 Y CA 0.197 58.256 58.100 -0.068 0.000 1.285 29 Y CB 0.254 38.678 38.460 -0.061 0.000 1.078 29 Y HN 0.506 nan 8.280 nan 0.000 0.523 30 N N 0.476 119.117 118.700 -0.099 0.000 2.728 30 N HA 0.067 4.804 4.740 -0.005 0.000 0.221 30 N C -3.138 172.227 175.510 -0.242 0.000 1.412 30 N CA -0.957 52.030 53.050 -0.105 0.000 1.003 30 N CB 0.666 39.119 38.487 -0.058 0.000 1.525 30 N HN -0.191 nan 8.380 nan 0.000 0.552 31 P HA -0.027 nan 4.420 nan 0.000 0.265 31 P C 0.946 178.136 177.300 -0.184 0.000 1.187 31 P CA 0.205 63.035 63.100 -0.451 0.000 0.766 31 P CB 1.209 32.694 31.700 -0.359 0.000 0.820 32 S N 1.884 117.491 115.700 -0.155 0.000 2.370 32 S HA -0.209 4.258 4.470 -0.005 0.000 0.226 32 S C 1.322 175.912 174.600 -0.016 0.000 1.033 32 S CA 1.332 59.484 58.200 -0.079 0.000 1.011 32 S CB -0.935 62.217 63.200 -0.080 0.000 0.852 32 S HN 0.525 nan 8.310 nan 0.000 0.457 33 N N 0.877 119.594 118.700 0.028 0.000 2.466 33 N HA 0.216 4.954 4.740 -0.005 0.000 0.251 33 N C 0.808 176.360 175.510 0.070 0.000 1.164 33 N CA -0.212 52.869 53.050 0.053 0.000 0.888 33 N CB -0.312 38.223 38.487 0.080 0.000 1.177 33 N HN 0.304 nan 8.380 nan 0.000 0.498 34 L N 0.241 121.498 121.223 0.058 0.000 2.079 34 L HA -0.116 4.221 4.340 -0.005 0.000 0.210 34 L C 2.039 178.954 176.870 0.074 0.000 1.081 34 L CA 1.745 56.640 54.840 0.092 0.000 0.752 34 L CB -0.948 41.158 42.059 0.079 0.000 0.896 34 L HN 0.346 nan 8.230 nan 0.000 0.433 35 S N -0.948 114.775 115.700 0.039 0.000 2.442 35 S HA -0.060 4.407 4.470 -0.005 0.000 0.236 35 S C 1.943 176.539 174.600 -0.007 0.000 1.007 35 S CA 0.676 58.884 58.200 0.013 0.000 0.965 35 S CB -0.812 62.394 63.200 0.010 0.000 0.773 35 S HN 0.481 nan 8.310 nan 0.000 0.504 36 A N 1.230 124.059 122.820 0.015 0.000 2.206 36 A HA 0.556 4.873 4.320 -0.005 0.000 0.211 36 A C 1.172 178.756 177.584 0.001 0.000 1.158 36 A CA 0.399 52.443 52.037 0.012 0.000 0.761 36 A CB -0.728 18.293 19.000 0.034 0.000 0.801 36 A HN 1.478 nan 8.150 nan 0.000 0.473 37 G N -2.254 106.541 108.800 -0.009 0.000 2.931 37 G HA2 0.123 4.080 3.960 -0.005 0.000 0.675 37 G HA3 0.123 4.080 3.960 -0.005 0.000 0.675 37 G C 0.310 175.346 174.900 0.227 0.000 1.339 37 G CA -0.172 44.925 45.100 -0.006 0.000 0.866 37 G HN 0.764 nan 8.290 nan 0.000 0.616 38 V N 1.750 121.985 119.914 0.536 0.000 2.392 38 V HA -0.183 3.935 4.120 -0.005 0.000 0.249 38 V C 2.637 178.942 176.094 0.351 0.000 1.059 38 V CA 3.337 65.913 62.300 0.459 0.000 1.051 38 V CB -0.213 31.901 31.823 0.486 0.000 0.658 38 V HN 0.803 nan 8.190 nan 0.000 0.455 39 Q N -0.309 119.564 119.800 0.121 0.000 2.167 39 Q HA -0.179 4.159 4.340 -0.005 0.000 0.202 39 Q C 2.096 178.155 176.000 0.097 0.000 0.970 39 Q CA 1.874 57.675 55.803 -0.003 0.000 0.855 39 Q CB -0.192 28.424 28.738 -0.204 0.000 0.911 39 Q HN 0.674 nan 8.270 nan 0.000 0.438 40 E N 0.171 120.433 120.200 0.104 0.000 2.106 40 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 40 E C 1.802 178.492 176.600 0.151 0.000 0.984 40 E CA 1.150 57.604 56.400 0.091 0.000 0.806 40 E CB -0.325 29.416 29.700 0.068 0.000 0.750 40 E HN 0.397 nan 8.360 nan 0.000 0.458 41 A N 0.097 123.052 122.820 0.226 0.000 1.877 41 A HA -0.180 4.138 4.320 -0.005 0.000 0.216 41 A C 1.794 179.550 177.584 0.287 0.000 1.186 41 A CA 1.428 53.612 52.037 0.245 0.000 0.620 41 A CB -1.078 18.078 19.000 0.260 0.000 0.822 41 A HN 0.372 nan 8.150 nan 0.000 0.443 42 W N -0.320 121.063 121.300 0.139 0.000 2.402 42 W HA 0.086 4.744 4.660 -0.004 0.000 0.286 42 W C 2.640 179.093 176.519 -0.109 0.000 1.221 42 W CA 1.067 58.416 57.345 0.008 0.000 1.257 42 W CB -0.374 29.078 29.460 -0.013 0.000 1.120 42 W HN 0.383 nan 8.180 nan 0.000 0.551 43 A N 0.461 123.373 122.820 0.153 0.000 2.070 43 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 43 A C 2.052 179.630 177.584 -0.011 0.000 1.159 43 A CA 1.891 53.949 52.037 0.036 0.000 0.656 43 A CB -1.266 17.745 19.000 0.018 0.000 0.800 43 A HN 0.285 nan 8.150 nan 0.000 0.453 44 V N -1.753 118.176 119.914 0.025 0.000 2.568 44 V HA -0.220 3.897 4.120 -0.005 0.000 0.253 44 V C 1.951 177.965 176.094 -0.133 0.000 1.072 44 V CA 2.072 64.386 62.300 0.023 0.000 1.084 44 V CB -1.022 30.902 31.823 0.168 0.000 0.676 44 V HN 0.464 nan 8.190 nan 0.000 0.469 45 L N -0.015 121.067 121.223 -0.236 0.000 2.549 45 L HA -0.000 4.337 4.340 -0.005 0.000 0.229 45 L C 2.467 179.161 176.870 -0.294 0.000 1.158 45 L CA 1.108 55.690 54.840 -0.431 0.000 0.842 45 L CB -0.598 41.206 42.059 -0.425 0.000 0.952 45 L HN 0.457 nan 8.230 nan 0.000 0.452 46 Q N -0.694 118.998 119.800 -0.181 0.000 2.217 46 Q HA 0.147 4.484 4.340 -0.005 0.000 0.217 46 Q C -0.017 175.921 176.000 -0.104 0.000 0.844 46 Q CA -0.171 55.555 55.803 -0.128 0.000 0.957 46 Q CB 0.664 29.350 28.738 -0.088 0.000 1.127 46 Q HN 0.491 nan 8.270 nan 0.000 0.503 47 E N 1.376 121.511 120.200 -0.108 0.000 2.418 47 E HA -0.054 4.293 4.350 -0.005 0.000 0.261 47 E C 1.028 177.585 176.600 -0.071 0.000 1.070 47 E CA 0.344 56.703 56.400 -0.069 0.000 0.931 47 E CB 0.786 30.460 29.700 -0.043 0.000 0.954 47 E HN 0.182 nan 8.360 nan 0.000 0.439 48 S N 3.124 118.797 115.700 -0.045 0.000 2.381 48 S HA -0.342 4.125 4.470 -0.005 0.000 0.230 48 S C 1.483 176.060 174.600 -0.038 0.000 1.052 48 S CA 1.999 60.176 58.200 -0.038 0.000 1.068 48 S CB -0.540 62.646 63.200 -0.024 0.000 0.918 48 S HN 0.759 nan 8.310 nan 0.000 0.448 49 N N 1.957 120.639 118.700 -0.030 0.000 2.381 49 N HA -0.048 4.689 4.740 -0.005 0.000 0.182 49 N C 0.410 175.897 175.510 -0.039 0.000 1.025 49 N CA 0.827 53.866 53.050 -0.018 0.000 0.888 49 N CB -0.870 37.622 38.487 0.008 0.000 0.965 49 N HN 0.442 nan 8.380 nan 0.000 0.438 50 V N 2.982 122.835 119.914 -0.101 0.000 2.555 50 V HA 0.189 4.307 4.120 -0.005 0.000 0.286 50 V C -1.769 174.254 176.094 -0.120 0.000 1.044 50 V CA -1.175 61.021 62.300 -0.173 0.000 1.026 50 V CB 0.657 32.255 31.823 -0.374 0.000 0.981 50 V HN 0.130 nan 8.190 nan 0.000 0.480 51 P HA 0.146 nan 4.420 nan 0.000 0.272 51 P C 0.312 177.575 177.300 -0.063 0.000 1.254 51 P CA -0.311 62.767 63.100 -0.037 0.000 0.795 51 P CB 0.576 32.285 31.700 0.014 0.000 1.022 52 D N -0.661 119.710 120.400 -0.049 0.000 2.224 52 D HA 0.016 4.654 4.640 -0.005 0.000 0.205 52 D C 0.387 176.651 176.300 -0.060 0.000 0.965 52 D CA 1.260 55.218 54.000 -0.070 0.000 0.852 52 D CB 0.051 40.806 40.800 -0.075 0.000 0.947 52 D HN 0.147 nan 8.370 nan 0.000 0.494 53 L N 1.099 122.311 121.223 -0.017 0.000 2.404 53 L HA 0.307 4.645 4.340 -0.005 0.000 0.272 53 L C -0.542 176.446 176.870 0.197 0.000 0.980 53 L CA -0.692 54.186 54.840 0.064 0.000 0.836 53 L CB 1.981 44.038 42.059 -0.004 0.000 1.238 53 L HN -0.215 nan 8.230 nan 0.000 0.408 54 V N 1.271 121.345 119.914 0.266 0.000 3.204 54 V HA 0.661 4.778 4.120 -0.005 0.000 0.316 54 V C -1.355 175.022 176.094 0.471 0.000 1.160 54 V CA -0.654 61.838 62.300 0.319 0.000 1.044 54 V CB 2.444 34.356 31.823 0.148 0.000 1.136 54 V HN 0.839 nan 8.190 nan 0.000 0.455 55 W N 1.290 122.593 121.300 0.004 0.000 2.781 55 W HA 0.631 5.288 4.660 -0.005 0.000 0.333 55 W C -1.213 175.169 176.519 -0.228 0.000 1.047 55 W CA -0.175 56.978 57.345 -0.321 0.000 1.236 55 W CB 1.920 30.896 29.460 -0.806 0.000 1.394 55 W HN 0.918 nan 8.180 nan 0.000 0.466 56 T N 4.281 118.380 114.554 -0.758 0.000 2.895 56 T HA 0.414 4.761 4.350 -0.005 0.000 0.283 56 T C 0.681 174.919 174.700 -0.770 0.000 1.014 56 T CA -0.333 61.435 62.100 -0.553 0.000 1.037 56 T CB 1.515 70.098 68.868 -0.475 0.000 1.006 56 T HN 0.628 nan 8.240 nan 0.000 0.468 57 R N 1.452 121.745 120.500 -0.344 0.000 2.300 57 R HA 0.278 4.616 4.340 -0.005 0.000 0.199 57 R C 0.534 176.715 176.300 -0.198 0.000 0.920 57 R CA -0.136 55.846 56.100 -0.197 0.000 1.046 57 R CB -0.207 30.080 30.300 -0.023 0.000 0.984 57 R HN 0.590 nan 8.270 nan 0.000 0.493 58 C N 1.481 120.634 119.300 -0.244 0.000 2.700 58 C HA 0.087 4.545 4.460 -0.005 0.000 0.397 58 C C 0.746 175.673 174.990 -0.106 0.000 1.301 58 C CA -0.550 58.370 59.018 -0.164 0.000 2.219 58 C CB -0.037 27.596 27.740 -0.179 0.000 2.699 58 C HN 0.683 nan 8.230 nan 0.000 0.669 59 N N 0.580 119.264 118.700 -0.025 0.000 2.716 59 N HA -0.129 4.608 4.740 -0.005 0.000 0.250 59 N C 0.755 176.287 175.510 0.037 0.000 1.033 59 N CA 1.185 54.262 53.050 0.044 0.000 0.727 59 N CB -1.262 37.325 38.487 0.167 0.000 0.950 59 N HN 1.414 nan 8.380 nan 0.000 0.541 60 G N -2.075 106.722 108.800 -0.005 0.000 2.241 60 G HA2 0.107 4.064 3.960 -0.005 0.000 0.244 60 G HA3 0.107 4.064 3.960 -0.005 0.000 0.244 60 G C 0.593 175.484 174.900 -0.015 0.000 0.998 60 G CA 0.414 45.520 45.100 0.011 0.000 0.621 60 G HN 1.693 nan 8.290 nan 0.000 0.519 61 G N -0.675 108.028 108.800 -0.162 0.000 3.322 61 G HA2 0.564 4.521 3.960 -0.005 0.000 0.686 61 G HA3 0.564 4.521 3.960 -0.005 0.000 0.686 61 G C -0.569 173.858 174.900 -0.788 0.000 1.015 61 G CA 0.607 45.400 45.100 -0.513 0.000 0.826 61 G HN 2.851 nan 8.290 nan 0.000 0.538 62 H N -1.373 116.823 119.070 -1.457 0.000 3.094 62 H HA 0.629 5.182 4.556 -0.004 0.000 0.346 62 H C -0.435 174.366 175.328 -0.879 0.000 1.238 62 H CA -1.632 53.802 56.048 -1.023 0.000 1.209 62 H CB 0.059 29.621 29.762 -0.334 0.000 1.911 62 H HN 0.656 nan 8.280 nan 0.000 0.540 63 W N 1.676 122.948 121.300 -0.046 0.000 2.093 63 W HA 0.536 5.193 4.660 -0.005 0.000 0.352 63 W C -0.081 176.557 176.519 0.198 0.000 1.294 63 W CA -0.380 57.079 57.345 0.190 0.000 1.290 63 W CB 0.607 30.280 29.460 0.354 0.000 1.149 63 W HN 0.483 nan 8.180 nan 0.000 0.606 64 I N 2.297 123.118 120.570 0.418 0.000 2.563 64 I HA 0.258 4.425 4.170 -0.005 0.000 0.285 64 I C -0.401 175.809 176.117 0.155 0.000 1.123 64 I CA -0.982 60.467 61.300 0.248 0.000 1.059 64 I CB 1.056 39.143 38.000 0.144 0.000 1.229 64 I HN 0.452 nan 8.210 nan 0.000 0.442 65 A N 3.443 126.321 122.820 0.097 0.000 2.409 65 A HA 0.481 4.798 4.320 -0.005 0.000 0.267 65 A C 1.043 178.614 177.584 -0.022 0.000 1.127 65 A CA 0.054 52.101 52.037 0.017 0.000 0.795 65 A CB 0.157 19.137 19.000 -0.034 0.000 1.061 65 A HN 0.825 nan 8.150 nan 0.000 0.502 66 T N -0.172 114.348 114.554 -0.056 0.000 3.023 66 T HA 0.249 4.597 4.350 -0.005 0.000 0.253 66 T C 0.618 175.270 174.700 -0.080 0.000 1.038 66 T CA -0.129 61.921 62.100 -0.083 0.000 0.962 66 T CB 0.089 68.877 68.868 -0.133 0.000 1.018 66 T HN 0.560 nan 8.240 nan 0.000 0.521 67 R N 0.243 120.694 120.500 -0.081 0.000 2.803 67 R HA 0.604 4.941 4.340 -0.005 0.000 0.276 67 R C 1.487 177.742 176.300 -0.076 0.000 0.978 67 R CA -0.332 55.722 56.100 -0.076 0.000 0.939 67 R CB 1.090 31.345 30.300 -0.075 0.000 1.179 67 R HN 0.191 nan 8.270 nan 0.000 0.472 68 G N 0.812 109.572 108.800 -0.067 0.000 2.476 68 G HA2 -0.320 3.638 3.960 -0.005 0.000 0.218 68 G HA3 -0.320 3.638 3.960 -0.005 0.000 0.218 68 G C 1.065 175.916 174.900 -0.082 0.000 1.164 68 G CA 0.609 45.665 45.100 -0.073 0.000 0.768 68 G HN 0.607 nan 8.290 nan 0.000 0.560 69 Q N -0.606 119.157 119.800 -0.061 0.000 2.112 69 Q HA -0.120 4.217 4.340 -0.005 0.000 0.206 69 Q C 2.570 178.537 176.000 -0.054 0.000 0.987 69 Q CA 1.056 56.836 55.803 -0.038 0.000 0.858 69 Q CB -0.171 28.566 28.738 -0.002 0.000 0.905 69 Q HN 0.355 nan 8.270 nan 0.000 0.420 70 L N 0.422 121.573 121.223 -0.120 0.000 2.027 70 L HA -0.158 4.179 4.340 -0.005 0.000 0.206 70 L C 2.420 179.224 176.870 -0.110 0.000 1.074 70 L CA 1.383 56.111 54.840 -0.187 0.000 0.745 70 L CB -1.145 40.756 42.059 -0.262 0.000 0.898 70 L HN 0.342 nan 8.230 nan 0.000 0.433 71 I N -0.447 120.042 120.570 -0.135 0.000 2.163 71 I HA -0.340 3.827 4.170 -0.005 0.000 0.243 71 I C 2.729 178.756 176.117 -0.150 0.000 1.085 71 I CA 1.225 62.412 61.300 -0.188 0.000 1.347 71 I CB -0.238 37.701 38.000 -0.101 0.000 1.044 71 I HN 0.264 nan 8.210 nan 0.000 0.408 72 R N 0.304 120.741 120.500 -0.106 0.000 2.092 72 R HA -0.158 4.180 4.340 -0.005 0.000 0.231 72 R C 2.198 178.548 176.300 0.083 0.000 1.119 72 R CA 1.221 57.246 56.100 -0.124 0.000 0.970 72 R CB -0.204 29.897 30.300 -0.332 0.000 0.864 72 R HN 0.425 nan 8.270 nan 0.000 0.440 73 E N 0.314 120.536 120.200 0.037 0.000 2.047 73 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 73 E C 2.050 178.634 176.600 -0.028 0.000 0.987 73 E CA 1.134 57.596 56.400 0.104 0.000 0.799 73 E CB -0.056 29.772 29.700 0.213 0.000 0.752 73 E HN 0.355 nan 8.360 nan 0.000 0.449 74 A N 0.417 123.024 122.820 -0.354 0.000 1.902 74 A HA -0.198 4.120 4.320 -0.005 0.000 0.217 74 A C 1.836 179.181 177.584 -0.399 0.000 1.181 74 A CA 1.301 52.734 52.037 -1.006 0.000 0.623 74 A CB -0.754 17.386 19.000 -1.432 0.000 0.818 74 A HN 0.293 nan 8.150 nan 0.000 0.443 75 Y N 0.579 120.833 120.300 -0.077 0.000 2.352 75 Y HA -0.100 4.447 4.550 -0.004 0.000 0.292 75 Y C 2.335 178.345 175.900 0.183 0.000 1.136 75 Y CA 1.194 59.356 58.100 0.104 0.000 1.227 75 Y CB -0.332 38.237 38.460 0.183 0.000 0.991 75 Y HN 0.526 nan 8.280 nan 0.000 0.545 76 E N -0.874 119.517 120.200 0.317 0.000 2.122 76 E HA -0.109 4.238 4.350 -0.005 0.000 0.190 76 E C 0.329 177.035 176.600 0.176 0.000 0.977 76 E CA 0.743 57.288 56.400 0.241 0.000 0.820 76 E CB 0.004 29.827 29.700 0.205 0.000 0.770 76 E HN 0.161 nan 8.360 nan 0.000 0.462 77 D N 0.530 121.040 120.400 0.183 0.000 2.558 77 D HA -0.018 4.619 4.640 -0.005 0.000 0.221 77 D C 0.362 176.804 176.300 0.237 0.000 1.143 77 D CA -0.295 53.800 54.000 0.158 0.000 1.010 77 D CB -0.080 40.932 40.800 0.354 0.000 1.068 77 D HN 0.168 nan 8.370 nan 0.000 0.511 78 Y N 0.954 121.372 120.300 0.196 0.000 2.571 78 Y HA 0.149 4.697 4.550 -0.004 0.000 0.294 78 Y C 1.767 177.696 175.900 0.048 0.000 1.141 78 Y CA 0.231 58.428 58.100 0.161 0.000 1.308 78 Y CB -0.360 38.179 38.460 0.132 0.000 1.002 78 Y HN 0.091 nan 8.280 nan 0.000 0.551 79 R N -0.201 120.197 120.500 -0.168 0.000 2.073 79 R HA -0.074 4.263 4.340 -0.005 0.000 0.229 79 R C 1.447 177.500 176.300 -0.411 0.000 1.120 79 R CA 1.877 57.824 56.100 -0.255 0.000 0.967 79 R CB -0.404 29.632 30.300 -0.441 0.000 0.862 79 R HN 0.520 nan 8.270 nan 0.000 0.436 80 H N -1.724 117.126 119.070 -0.366 0.000 2.520 80 H HA 0.104 4.657 4.556 -0.005 0.000 0.279 80 H C -0.284 174.579 175.328 -0.776 0.000 0.990 80 H CA 0.470 56.084 56.048 -0.724 0.000 1.288 80 H CB 0.406 29.383 29.762 -1.307 0.000 1.446 80 H HN -0.021 nan 8.280 nan 0.000 0.538 81 F N 0.660 120.610 119.950 0.000 0.000 2.359 81 F HA 0.321 4.846 4.527 -0.005 0.000 0.369 81 F C 0.202 176.049 175.800 0.079 0.000 1.084 81 F CA -0.790 57.220 58.000 0.017 0.000 1.096 81 F CB 1.262 40.242 39.000 -0.033 0.000 1.335 81 F HN -0.139 nan 8.300 nan 0.000 0.457 82 S N 0.983 116.782 115.700 0.166 0.000 2.537 82 S HA 0.248 4.715 4.470 -0.005 0.000 0.275 82 S C 1.014 175.689 174.600 0.124 0.000 1.272 82 S CA -0.535 57.753 58.200 0.146 0.000 1.050 82 S CB 1.018 64.264 63.200 0.078 0.000 0.961 82 S HN 0.552 nan 8.310 nan 0.000 0.496 83 S N 3.155 118.922 115.700 0.112 0.000 2.603 83 S HA 0.014 4.481 4.470 -0.005 0.000 0.220 83 S C 1.523 176.106 174.600 -0.029 0.000 0.967 83 S CA 0.124 58.331 58.200 0.012 0.000 0.920 83 S CB -0.183 62.972 63.200 -0.074 0.000 0.773 83 S HN 0.885 nan 8.310 nan 0.000 0.529 84 E N 0.378 120.581 120.200 0.005 0.000 2.209 84 E HA -0.172 4.175 4.350 -0.005 0.000 0.196 84 E C 0.458 177.040 176.600 -0.030 0.000 0.993 84 E CA 0.791 57.182 56.400 -0.015 0.000 0.819 84 E CB 0.087 29.791 29.700 0.007 0.000 0.745 84 E HN 0.444 nan 8.360 nan 0.000 0.477 85 C N 1.381 120.665 119.300 -0.027 0.000 3.328 85 C HA 0.425 4.882 4.460 -0.005 0.000 0.230 85 C C -2.065 172.880 174.990 -0.075 0.000 1.232 85 C CA -1.480 57.513 59.018 -0.041 0.000 1.431 85 C CB 0.914 28.656 27.740 0.002 0.000 1.818 85 C HN 0.246 nan 8.230 nan 0.000 0.484 86 P HA 0.133 nan 4.420 nan 0.000 0.249 86 P C 0.055 177.201 177.300 -0.258 0.000 1.229 86 P CA 0.467 63.404 63.100 -0.271 0.000 0.788 86 P CB 0.037 31.485 31.700 -0.421 0.000 1.072 87 F N -0.101 119.746 119.950 -0.171 0.000 2.556 87 F HA 0.456 4.981 4.527 -0.005 0.000 0.327 87 F C 0.727 176.404 175.800 -0.206 0.000 1.059 87 F CA -1.705 56.140 58.000 -0.258 0.000 0.953 87 F CB 1.747 40.446 39.000 -0.501 0.000 1.227 87 F HN -0.369 nan 8.300 nan 0.000 0.478 88 I N 3.407 124.007 120.570 0.051 0.000 2.377 88 I HA 0.305 4.473 4.170 -0.005 0.000 0.293 88 I C -2.105 174.072 176.117 0.100 0.000 0.987 88 I CA -2.581 58.710 61.300 -0.015 0.000 1.185 88 I CB 1.141 39.028 38.000 -0.188 0.000 1.341 88 I HN 0.247 nan 8.210 nan 0.000 0.455 89 P HA 0.264 nan 4.420 nan 0.000 0.289 89 P C 0.681 177.974 177.300 -0.011 0.000 1.299 89 P CA -0.508 62.604 63.100 0.020 0.000 0.766 89 P CB 1.332 33.035 31.700 0.005 0.000 1.226 90 R N 0.299 120.806 120.500 0.012 0.000 2.096 90 R HA -0.143 4.194 4.340 -0.005 0.000 0.235 90 R C 2.170 178.470 176.300 0.000 0.000 1.127 90 R CA 1.733 57.842 56.100 0.016 0.000 0.968 90 R CB -0.253 30.074 30.300 0.044 0.000 0.861 90 R HN 0.533 nan 8.270 nan 0.000 0.440 91 E N 0.126 120.327 120.200 0.001 0.000 2.150 91 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 91 E C 1.687 178.283 176.600 -0.006 0.000 0.985 91 E CA 1.273 57.682 56.400 0.014 0.000 0.814 91 E CB -0.268 29.449 29.700 0.029 0.000 0.752 91 E HN 0.392 nan 8.360 nan 0.000 0.466 92 A N 1.858 124.618 122.820 -0.100 0.000 1.898 92 A HA 0.031 4.348 4.320 -0.005 0.000 0.216 92 A C 2.555 179.872 177.584 -0.445 0.000 1.181 92 A CA 1.705 53.499 52.037 -0.404 0.000 0.620 92 A CB -1.157 17.464 19.000 -0.631 0.000 0.819 92 A HN 0.417 nan 8.150 nan 0.000 0.442 93 G N -0.623 108.052 108.800 -0.208 0.000 2.408 93 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.217 93 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.217 93 G C 1.418 176.294 174.900 -0.040 0.000 1.150 93 G CA 0.867 45.887 45.100 -0.134 0.000 0.776 93 G HN 0.631 nan 8.290 nan 0.000 0.542 94 E N 0.402 120.597 120.200 -0.009 0.000 2.106 94 E HA -0.019 4.329 4.350 -0.005 0.000 0.192 94 E C 2.789 179.429 176.600 0.065 0.000 0.984 94 E CA 0.765 57.182 56.400 0.028 0.000 0.806 94 E CB -0.089 29.632 29.700 0.035 0.000 0.750 94 E HN 0.426 nan 8.360 nan 0.000 0.458 95 A N 0.522 123.403 122.820 0.102 0.000 2.072 95 A HA -0.073 4.244 4.320 -0.005 0.000 0.216 95 A C 0.775 178.515 177.584 0.260 0.000 1.156 95 A CA -0.033 52.115 52.037 0.184 0.000 0.701 95 A CB -0.325 18.827 19.000 0.252 0.000 0.816 95 A HN 0.325 nan 8.150 nan 0.000 0.458 96 Y N 1.871 122.208 120.300 0.062 0.000 2.465 96 Y HA 0.229 4.776 4.550 -0.005 0.000 0.331 96 Y C 0.157 176.058 175.900 0.001 0.000 1.102 96 Y CA 0.051 58.170 58.100 0.032 0.000 1.358 96 Y CB 0.610 38.956 38.460 -0.189 0.000 1.213 96 Y HN 0.439 nan 8.280 nan 0.000 0.525 97 D N 4.547 124.808 120.400 -0.231 0.000 2.712 97 D HA 0.025 4.662 4.640 -0.005 0.000 0.300 97 D C -0.693 175.556 176.300 -0.085 0.000 1.521 97 D CA -0.331 53.570 54.000 -0.164 0.000 0.790 97 D CB -0.738 40.092 40.800 0.051 0.000 1.155 97 D HN 0.140 nan 8.370 nan 0.000 0.456 98 F N 1.222 120.807 119.950 -0.608 0.000 2.539 98 F HA 0.320 4.845 4.527 -0.004 0.000 0.340 98 F C 1.268 176.884 175.800 -0.306 0.000 1.185 98 F CA -0.920 56.889 58.000 -0.318 0.000 1.333 98 F CB 0.354 39.231 39.000 -0.206 0.000 1.152 98 F HN -0.098 nan 8.300 nan 0.000 0.602 99 I N 3.825 124.364 120.570 -0.051 0.000 2.441 99 I HA 0.217 4.384 4.170 -0.005 0.000 0.295 99 I C -1.811 174.276 176.117 -0.050 0.000 0.994 99 I CA -1.707 59.488 61.300 -0.176 0.000 1.144 99 I CB 2.350 40.087 38.000 -0.438 0.000 1.314 99 I HN 0.319 nan 8.210 nan 0.000 0.445 100 P HA 0.089 nan 4.420 nan 0.000 0.261 100 P C 1.065 178.445 177.300 0.134 0.000 1.268 100 P CA 0.237 63.349 63.100 0.020 0.000 0.833 100 P CB 0.182 31.940 31.700 0.096 0.000 1.231 101 T N -0.371 114.244 114.554 0.101 0.000 2.822 101 T HA -0.139 4.208 4.350 -0.005 0.000 0.270 101 T C 1.607 176.230 174.700 -0.129 0.000 1.064 101 T CA 2.055 64.155 62.100 0.000 0.000 1.131 101 T CB -0.664 68.282 68.868 0.130 0.000 0.858 101 T HN 0.296 nan 8.240 nan 0.000 0.483 102 S N -0.019 115.579 115.700 -0.171 0.000 2.634 102 S HA 0.379 4.846 4.470 -0.005 0.000 0.221 102 S C 0.352 174.913 174.600 -0.065 0.000 0.952 102 S CA -0.502 57.590 58.200 -0.180 0.000 0.930 102 S CB -0.448 62.572 63.200 -0.302 0.000 0.780 102 S HN 0.348 nan 8.310 nan 0.000 0.498 103 M N 1.531 121.147 119.600 0.026 0.000 2.602 103 M HA 0.560 5.038 4.480 -0.005 0.000 0.312 103 M C -1.227 175.151 176.300 0.130 0.000 1.181 103 M CA -0.723 54.605 55.300 0.047 0.000 0.910 103 M CB 1.691 34.290 32.600 -0.000 0.000 1.723 103 M HN -0.014 nan 8.290 nan 0.000 0.459 104 D N 1.180 121.605 120.400 0.041 0.000 2.340 104 D HA 0.547 5.185 4.640 -0.005 0.000 0.243 104 D C -2.535 173.637 176.300 -0.214 0.000 0.988 104 D CA -1.367 52.609 54.000 -0.039 0.000 0.959 104 D CB 1.210 42.017 40.800 0.012 0.000 1.226 104 D HN 0.146 nan 8.370 nan 0.000 0.509 105 P HA 0.114 nan 4.420 nan 0.000 0.272 105 P C -1.707 175.425 177.300 -0.279 0.000 1.230 105 P CA -0.803 62.006 63.100 -0.486 0.000 0.788 105 P CB 0.380 31.549 31.700 -0.884 0.000 0.949 106 P HA -0.048 nan 4.420 nan 0.000 0.230 106 P C 0.682 177.947 177.300 -0.059 0.000 1.168 106 P CA 1.104 64.148 63.100 -0.095 0.000 0.793 106 P CB 0.237 31.914 31.700 -0.037 0.000 0.851 107 E N 1.505 121.691 120.200 -0.024 0.000 2.097 107 E HA -0.253 4.094 4.350 -0.005 0.000 0.196 107 E C 2.187 178.863 176.600 0.127 0.000 1.000 107 E CA 1.822 58.253 56.400 0.052 0.000 0.804 107 E CB -1.038 28.703 29.700 0.068 0.000 0.740 107 E HN 0.481 nan 8.360 nan 0.000 0.454 108 Q N 0.850 120.681 119.800 0.052 0.000 2.224 108 Q HA -0.027 4.310 4.340 -0.005 0.000 0.203 108 Q C 1.877 177.931 176.000 0.090 0.000 0.970 108 Q CA 0.901 56.762 55.803 0.098 0.000 0.865 108 Q CB -0.111 28.606 28.738 -0.035 0.000 0.922 108 Q HN 0.069 nan 8.270 nan 0.000 0.445 109 R N 1.202 121.688 120.500 -0.023 0.000 2.112 109 R HA -0.248 4.089 4.340 -0.005 0.000 0.242 109 R C 2.456 178.742 176.300 -0.024 0.000 1.137 109 R CA 2.232 58.305 56.100 -0.046 0.000 0.944 109 R CB -0.689 29.566 30.300 -0.075 0.000 0.857 109 R HN 0.796 nan 8.270 nan 0.000 0.435 110 Q N -0.308 119.453 119.800 -0.065 0.000 2.248 110 Q HA -0.165 4.172 4.340 -0.005 0.000 0.208 110 Q C 1.643 177.500 176.000 -0.237 0.000 0.984 110 Q CA 1.717 57.407 55.803 -0.188 0.000 0.875 110 Q CB -0.447 28.099 28.738 -0.319 0.000 0.910 110 Q HN 0.334 nan 8.270 nan 0.000 0.433 111 F N 0.699 120.628 119.950 -0.035 0.000 2.615 111 F HA 0.157 4.681 4.527 -0.004 0.000 0.297 111 F C 2.352 178.142 175.800 -0.017 0.000 1.124 111 F CA 0.353 58.339 58.000 -0.023 0.000 1.451 111 F CB 0.102 39.093 39.000 -0.016 0.000 1.103 111 F HN -0.055 nan 8.300 nan 0.000 0.569 112 R N 0.276 120.852 120.500 0.127 0.000 2.066 112 R HA -0.111 4.226 4.340 -0.005 0.000 0.232 112 R C 2.525 178.850 176.300 0.042 0.000 1.131 112 R CA 1.207 57.351 56.100 0.072 0.000 0.955 112 R CB -0.739 29.577 30.300 0.027 0.000 0.851 112 R HN 0.255 nan 8.270 nan 0.000 0.432 113 A N 1.322 124.148 122.820 0.009 0.000 1.917 113 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 113 A C 2.068 179.653 177.584 0.002 0.000 1.182 113 A CA 1.362 53.395 52.037 -0.007 0.000 0.633 113 A CB -0.569 18.411 19.000 -0.033 0.000 0.819 113 A HN 0.257 nan 8.150 nan 0.000 0.448 114 L N -0.310 120.917 121.223 0.007 0.000 2.046 114 L HA -0.046 4.292 4.340 -0.005 0.000 0.208 114 L C 2.652 179.546 176.870 0.040 0.000 1.077 114 L CA 2.239 57.090 54.840 0.019 0.000 0.747 114 L CB -0.950 41.127 42.059 0.031 0.000 0.896 114 L HN 0.347 nan 8.230 nan 0.000 0.432 115 A N -0.580 122.279 122.820 0.064 0.000 1.933 115 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 115 A C 2.107 179.722 177.584 0.051 0.000 1.175 115 A CA 1.720 53.797 52.037 0.066 0.000 0.628 115 A CB -0.816 18.233 19.000 0.081 0.000 0.814 115 A HN 0.590 nan 8.150 nan 0.000 0.444 116 N N -0.348 118.377 118.700 0.041 0.000 2.364 116 N HA -0.157 4.581 4.740 -0.005 0.000 0.183 116 N C 1.731 177.252 175.510 0.018 0.000 1.022 116 N CA 1.214 54.283 53.050 0.032 0.000 0.883 116 N CB -0.304 38.195 38.487 0.020 0.000 0.965 116 N HN 0.680 nan 8.380 nan 0.000 0.438 117 Q N -0.240 119.569 119.800 0.014 0.000 2.291 117 Q HA -0.052 4.286 4.340 -0.005 0.000 0.205 117 Q C 1.796 177.799 176.000 0.005 0.000 0.970 117 Q CA 0.830 56.635 55.803 0.003 0.000 0.876 117 Q CB 0.367 29.104 28.738 -0.001 0.000 0.935 117 Q HN 0.370 nan 8.270 nan 0.000 0.455 118 V N -3.829 116.095 119.914 0.017 0.000 3.635 118 V HA 0.132 4.250 4.120 -0.005 0.000 0.266 118 V C 1.199 177.310 176.094 0.028 0.000 1.316 118 V CA 0.530 62.839 62.300 0.015 0.000 1.060 118 V CB 0.927 32.760 31.823 0.016 0.000 0.820 118 V HN 0.177 nan 8.190 nan 0.000 0.447 119 V N -2.049 117.892 119.914 0.045 0.000 3.398 119 V HA 0.686 4.803 4.120 -0.005 0.000 0.298 119 V C 1.151 177.283 176.094 0.064 0.000 1.496 119 V CA 0.354 62.690 62.300 0.059 0.000 1.044 119 V CB -0.543 31.329 31.823 0.082 0.000 0.880 119 V HN 0.480 nan 8.190 nan 0.000 0.443 120 G N -0.007 108.822 108.800 0.048 0.000 2.699 120 G HA2 0.239 4.196 3.960 -0.005 0.000 0.246 120 G HA3 0.239 4.196 3.960 -0.005 0.000 0.246 120 G C 0.568 175.463 174.900 -0.010 0.000 1.219 120 G CA 0.313 45.437 45.100 0.040 0.000 0.866 120 G HN 0.307 nan 8.290 nan 0.000 0.572 121 M N 1.018 120.543 119.600 -0.126 0.000 2.089 121 M HA -0.104 4.373 4.480 -0.005 0.000 0.257 121 M C -0.245 176.004 176.300 -0.086 0.000 1.071 121 M CA 2.298 57.488 55.300 -0.182 0.000 1.096 121 M CB -0.636 31.744 32.600 -0.367 0.000 1.330 121 M HN 0.386 nan 8.290 nan 0.000 0.403 122 P HA -0.160 nan 4.420 nan 0.000 0.215 122 P C 1.577 178.861 177.300 -0.026 0.000 1.157 122 P CA 1.510 64.583 63.100 -0.044 0.000 0.874 122 P CB -0.093 31.583 31.700 -0.040 0.000 0.790 123 V N -0.768 119.135 119.914 -0.018 0.000 2.427 123 V HA -0.170 3.947 4.120 -0.005 0.000 0.248 123 V C 2.414 178.507 176.094 -0.002 0.000 1.051 123 V CA 1.559 63.854 62.300 -0.009 0.000 1.048 123 V CB -1.138 30.682 31.823 -0.004 0.000 0.666 123 V HN -0.039 nan 8.190 nan 0.000 0.456 124 V N 0.146 120.062 119.914 0.003 0.000 2.295 124 V HA -0.266 3.851 4.120 -0.005 0.000 0.246 124 V C 2.322 178.423 176.094 0.012 0.000 1.049 124 V CA 2.176 64.485 62.300 0.015 0.000 1.024 124 V CB -0.794 31.049 31.823 0.033 0.000 0.648 124 V HN 0.504 nan 8.190 nan 0.000 0.447 125 D N 0.134 120.534 120.400 -0.000 0.000 2.133 125 D HA -0.165 4.473 4.640 -0.005 0.000 0.195 125 D C 2.142 178.447 176.300 0.009 0.000 0.997 125 D CA 1.167 55.169 54.000 0.003 0.000 0.840 125 D CB -0.235 40.559 40.800 -0.011 0.000 0.947 125 D HN 0.325 nan 8.370 nan 0.000 0.452 126 K N 0.012 120.414 120.400 0.003 0.000 2.432 126 K HA 0.076 4.393 4.320 -0.005 0.000 0.196 126 K C 1.906 178.512 176.600 0.010 0.000 1.038 126 K CA 0.014 56.304 56.287 0.005 0.000 0.986 126 K CB 0.225 32.723 32.500 -0.003 0.000 0.782 126 K HN 0.279 nan 8.250 nan 0.000 0.485 127 L N 0.094 121.325 121.223 0.014 0.000 2.554 127 L HA -0.011 4.327 4.340 -0.005 0.000 0.225 127 L C 2.010 178.903 176.870 0.037 0.000 1.104 127 L CA 0.146 54.996 54.840 0.017 0.000 0.866 127 L CB 0.091 42.155 42.059 0.007 0.000 1.047 127 L HN 0.020 nan 8.230 nan 0.000 0.468 128 E N 1.136 121.362 120.200 0.045 0.000 2.086 128 E HA -0.335 4.013 4.350 -0.005 0.000 0.205 128 E C 1.846 178.497 176.600 0.085 0.000 1.027 128 E CA 2.111 58.550 56.400 0.065 0.000 0.830 128 E CB -0.196 29.539 29.700 0.058 0.000 0.751 128 E HN 0.386 nan 8.360 nan 0.000 0.456 129 N N -0.414 118.334 118.700 0.081 0.000 2.069 129 N HA -0.207 4.531 4.740 -0.005 0.000 0.191 129 N C 1.757 177.344 175.510 0.128 0.000 1.031 129 N CA 1.292 54.409 53.050 0.112 0.000 0.852 129 N CB -0.004 38.528 38.487 0.075 0.000 1.018 129 N HN 0.100 nan 8.380 nan 0.000 0.423 130 R N 0.636 121.187 120.500 0.085 0.000 2.092 130 R HA -0.018 4.319 4.340 -0.005 0.000 0.231 130 R C 2.409 178.768 176.300 0.098 0.000 1.119 130 R CA 0.537 56.684 56.100 0.078 0.000 0.970 130 R CB -0.750 29.573 30.300 0.039 0.000 0.864 130 R HN 0.399 nan 8.270 nan 0.000 0.440 131 I N 1.187 121.816 120.570 0.098 0.000 2.127 131 I HA -0.328 3.839 4.170 -0.005 0.000 0.241 131 I C 2.892 179.150 176.117 0.236 0.000 1.075 131 I CA 1.497 62.891 61.300 0.156 0.000 1.334 131 I CB -0.362 37.719 38.000 0.136 0.000 1.040 131 I HN 0.202 nan 8.210 nan 0.000 0.405 132 Q N 0.726 120.604 119.800 0.131 0.000 2.124 132 Q HA -0.265 4.072 4.340 -0.005 0.000 0.202 132 Q C 2.164 178.090 176.000 -0.122 0.000 0.977 132 Q CA 1.653 57.442 55.803 -0.024 0.000 0.850 132 Q CB -0.024 28.646 28.738 -0.114 0.000 0.901 132 Q HN 0.421 nan 8.270 nan 0.000 0.429 133 E N 0.008 120.249 120.200 0.069 0.000 2.110 133 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 133 E C 1.972 178.635 176.600 0.105 0.000 0.988 133 E CA 0.835 57.332 56.400 0.162 0.000 0.804 133 E CB -0.054 29.770 29.700 0.206 0.000 0.745 133 E HN 0.439 nan 8.360 nan 0.000 0.458 134 L N 0.111 121.416 121.223 0.136 0.000 2.072 134 L HA -0.105 4.232 4.340 -0.005 0.000 0.205 134 L C 2.414 179.373 176.870 0.148 0.000 1.079 134 L CA 1.173 56.106 54.840 0.156 0.000 0.752 134 L CB -0.410 41.766 42.059 0.194 0.000 0.906 134 L HN 0.105 nan 8.230 nan 0.000 0.436 135 A N -0.457 122.453 122.820 0.150 0.000 1.883 135 A HA -0.279 4.039 4.320 -0.005 0.000 0.217 135 A C 2.365 179.961 177.584 0.020 0.000 1.186 135 A CA 2.037 54.027 52.037 -0.079 0.000 0.624 135 A CB -1.324 17.544 19.000 -0.221 0.000 0.822 135 A HN 0.630 nan 8.150 nan 0.000 0.444 136 C N 0.036 119.312 119.300 -0.040 0.000 2.429 136 C HA -0.095 4.362 4.460 -0.005 0.000 0.277 136 C C 3.416 178.406 174.990 0.000 0.000 1.262 136 C CA 1.370 60.356 59.018 -0.053 0.000 1.733 136 C CB -1.368 26.302 27.740 -0.116 0.000 2.010 136 C HN 0.799 nan 8.230 nan 0.000 0.483 137 S N 1.291 117.009 115.700 0.030 0.000 2.359 137 S HA -0.153 4.314 4.470 -0.005 0.000 0.224 137 S C 1.638 176.271 174.600 0.055 0.000 1.035 137 S CA 1.313 59.538 58.200 0.042 0.000 1.018 137 S CB -0.694 62.536 63.200 0.051 0.000 0.876 137 S HN 0.348 nan 8.310 nan 0.000 0.448 138 L N 1.758 123.029 121.223 0.079 0.000 1.989 138 L HA 0.035 4.372 4.340 -0.005 0.000 0.211 138 L C 2.527 179.496 176.870 0.164 0.000 1.071 138 L CA 1.294 56.209 54.840 0.126 0.000 0.749 138 L CB -1.102 41.026 42.059 0.115 0.000 0.890 138 L HN 0.363 nan 8.230 nan 0.000 0.431 139 I N -0.862 119.797 120.570 0.148 0.000 2.142 139 I HA -0.293 3.874 4.170 -0.005 0.000 0.240 139 I C 2.492 178.532 176.117 -0.129 0.000 1.078 139 I CA 1.397 62.674 61.300 -0.038 0.000 1.343 139 I CB -0.312 37.592 38.000 -0.160 0.000 1.046 139 I HN 0.260 nan 8.210 nan 0.000 0.405 140 E N 0.734 120.885 120.200 -0.082 0.000 2.209 140 E HA -0.227 4.121 4.350 -0.005 0.000 0.196 140 E C 2.154 178.751 176.600 -0.004 0.000 0.993 140 E CA 1.526 57.888 56.400 -0.062 0.000 0.819 140 E CB -0.222 29.462 29.700 -0.027 0.000 0.745 140 E HN 0.259 nan 8.360 nan 0.000 0.477 141 S N -1.133 114.585 115.700 0.030 0.000 2.402 141 S HA -0.007 4.460 4.470 -0.005 0.000 0.229 141 S C 1.644 176.299 174.600 0.092 0.000 1.021 141 S CA 0.955 59.191 58.200 0.061 0.000 0.974 141 S CB -0.085 63.160 63.200 0.074 0.000 0.800 141 S HN 0.356 nan 8.310 nan 0.000 0.484 142 L N 0.202 121.492 121.223 0.112 0.000 2.221 142 L HA 0.209 4.546 4.340 -0.005 0.000 0.202 142 L C 2.639 179.696 176.870 0.313 0.000 1.074 142 L CA 0.399 55.375 54.840 0.226 0.000 0.795 142 L CB -0.609 41.641 42.059 0.319 0.000 0.960 142 L HN 0.228 nan 8.230 nan 0.000 0.458 143 R N 0.970 121.529 120.500 0.099 0.000 2.190 143 R HA -0.222 4.116 4.340 -0.005 0.000 0.255 143 R C -0.552 175.944 176.300 0.327 0.000 1.143 143 R CA 2.466 58.631 56.100 0.108 0.000 0.965 143 R CB -1.194 29.023 30.300 -0.138 0.000 0.889 143 R HN 0.285 nan 8.270 nan 0.000 0.448 144 P HA -0.088 nan 4.420 nan 0.000 0.222 144 P C 0.590 177.929 177.300 0.065 0.000 1.153 144 P CA 1.232 64.401 63.100 0.116 0.000 0.798 144 P CB -0.011 31.726 31.700 0.062 0.000 0.796 145 Q N -0.463 119.369 119.800 0.054 0.000 2.167 145 Q HA 0.056 4.394 4.340 -0.005 0.000 0.202 145 Q C 1.636 177.443 176.000 -0.321 0.000 0.970 145 Q CA 1.358 57.113 55.803 -0.081 0.000 0.855 145 Q CB -0.630 28.080 28.738 -0.046 0.000 0.911 145 Q HN 0.296 nan 8.270 nan 0.000 0.438 146 G N 0.656 109.073 108.800 -0.639 0.000 2.159 146 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.256 146 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.256 146 G C -0.064 173.726 174.900 -1.850 0.000 0.977 146 G CA 0.615 44.819 45.100 -1.493 0.000 0.652 146 G HN 0.455 nan 8.290 nan 0.000 0.531 147 Q N -1.670 117.221 119.800 -1.516 0.000 2.687 147 Q HA 0.670 5.008 4.340 -0.005 0.000 0.295 147 Q C -0.355 175.510 176.000 -0.225 0.000 0.920 147 Q CA -0.656 54.668 55.803 -0.798 0.000 0.766 147 Q CB 1.903 30.434 28.738 -0.345 0.000 1.467 147 Q HN 1.637 nan 8.270 nan 0.000 0.415 148 C N -0.599 118.766 119.300 0.108 0.000 3.068 148 C HA 0.564 5.021 4.460 -0.005 0.000 0.344 148 C C -1.754 173.394 174.990 0.264 0.000 1.223 148 C CA -0.879 58.301 59.018 0.271 0.000 1.153 148 C CB 1.185 29.248 27.740 0.538 0.000 1.396 148 C HN 0.965 nan 8.230 nan 0.000 0.485 149 N N 0.942 119.771 118.700 0.216 0.000 2.699 149 N HA 0.252 4.989 4.740 -0.005 0.000 0.232 149 N C 0.425 176.068 175.510 0.222 0.000 1.027 149 N CA -0.457 52.708 53.050 0.191 0.000 0.920 149 N CB 0.460 39.017 38.487 0.117 0.000 1.148 149 N HN 0.797 nan 8.380 nan 0.000 0.509 150 F N 2.976 123.001 119.950 0.126 0.000 2.176 150 F HA -0.318 4.206 4.527 -0.005 0.000 0.301 150 F C 2.304 178.150 175.800 0.077 0.000 1.071 150 F CA 2.327 60.380 58.000 0.089 0.000 1.289 150 F CB -0.199 38.787 39.000 -0.023 0.000 1.028 150 F HN 0.501 nan 8.300 nan 0.000 0.494 151 T N -1.622 112.956 114.554 0.039 0.000 2.737 151 T HA -0.242 4.106 4.350 -0.005 0.000 0.265 151 T C 1.675 176.316 174.700 -0.098 0.000 1.038 151 T CA 1.439 63.501 62.100 -0.064 0.000 1.144 151 T CB -0.771 68.096 68.868 -0.001 0.000 0.866 151 T HN 0.664 nan 8.240 nan 0.000 0.434 152 E N 0.972 121.154 120.200 -0.031 0.000 2.250 152 E HA -0.027 4.321 4.350 -0.005 0.000 0.192 152 E C 1.320 177.911 176.600 -0.015 0.000 0.986 152 E CA 0.700 57.088 56.400 -0.020 0.000 0.849 152 E CB -0.132 29.576 29.700 0.013 0.000 0.797 152 E HN 0.364 nan 8.360 nan 0.000 0.482 153 D N -0.582 119.824 120.400 0.010 0.000 2.323 153 D HA -0.031 4.606 4.640 -0.005 0.000 0.209 153 D C 0.756 177.099 176.300 0.072 0.000 0.973 153 D CA 0.868 54.910 54.000 0.070 0.000 0.874 153 D CB 0.257 41.158 40.800 0.169 0.000 0.930 153 D HN 0.325 nan 8.370 nan 0.000 0.521 154 Y N -0.401 119.740 120.300 -0.265 0.000 3.006 154 Y HA 0.302 4.849 4.550 -0.005 0.000 0.236 154 Y C 2.003 177.676 175.900 -0.378 0.000 1.088 154 Y CA 0.556 58.472 58.100 -0.307 0.000 1.307 154 Y CB -0.112 38.133 38.460 -0.358 0.000 1.445 154 Y HN -0.145 nan 8.280 nan 0.000 0.433 155 A N 0.889 123.407 122.820 -0.503 0.000 1.948 155 A HA -0.211 4.107 4.320 -0.005 0.000 0.220 155 A C 1.753 179.277 177.584 -0.101 0.000 1.177 155 A CA 2.444 54.326 52.037 -0.259 0.000 0.636 155 A CB -0.554 18.254 19.000 -0.320 0.000 0.815 155 A HN 0.687 nan 8.150 nan 0.000 0.449 156 E N -0.998 119.129 120.200 -0.122 0.000 2.045 156 E HA -0.056 4.292 4.350 -0.005 0.000 0.190 156 E C -0.540 176.018 176.600 -0.070 0.000 0.968 156 E CA 0.651 57.007 56.400 -0.074 0.000 0.813 156 E CB -0.409 29.256 29.700 -0.059 0.000 0.780 156 E HN 0.488 nan 8.360 nan 0.000 0.455 157 P HA -0.209 nan 4.420 nan 0.000 0.215 157 P C 1.415 178.668 177.300 -0.079 0.000 1.157 157 P CA 1.190 64.249 63.100 -0.068 0.000 0.868 157 P CB -0.100 31.565 31.700 -0.059 0.000 0.788 158 F N 2.547 122.286 119.950 -0.351 0.000 2.043 158 F HA -0.114 4.410 4.527 -0.005 0.000 0.297 158 F C -0.860 174.844 175.800 -0.161 0.000 1.121 158 F CA 1.990 59.762 58.000 -0.379 0.000 1.199 158 F CB -2.038 36.496 39.000 -0.777 0.000 0.968 158 F HN -0.002 nan 8.300 nan 0.000 0.478 159 P HA -0.073 nan 4.420 nan 0.000 0.217 159 P C 2.083 179.294 177.300 -0.148 0.000 1.154 159 P CA 1.890 64.799 63.100 -0.318 0.000 0.841 159 P CB -0.080 31.549 31.700 -0.118 0.000 0.788 160 I N -0.740 119.782 120.570 -0.080 0.000 2.226 160 I HA -0.217 3.951 4.170 -0.005 0.000 0.245 160 I C 2.472 178.611 176.117 0.038 0.000 1.100 160 I CA 1.469 62.769 61.300 -0.001 0.000 1.374 160 I CB -0.482 37.511 38.000 -0.012 0.000 1.057 160 I HN -0.155 nan 8.210 nan 0.000 0.413 161 R N 0.382 120.867 120.500 -0.025 0.000 2.115 161 R HA -0.079 4.259 4.340 -0.005 0.000 0.230 161 R C 2.284 178.561 176.300 -0.038 0.000 1.111 161 R CA 1.007 57.096 56.100 -0.018 0.000 0.976 161 R CB -0.123 30.162 30.300 -0.025 0.000 0.870 161 R HN 0.265 nan 8.270 nan 0.000 0.445 162 I N 0.065 120.577 120.570 -0.097 0.000 2.226 162 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 162 I C 2.105 178.196 176.117 -0.043 0.000 1.100 162 I CA 1.404 62.635 61.300 -0.114 0.000 1.374 162 I CB -0.779 37.073 38.000 -0.245 0.000 1.057 162 I HN 0.083 nan 8.210 nan 0.000 0.413 163 F N 1.350 121.235 119.950 -0.109 0.000 2.098 163 F HA -0.186 4.339 4.527 -0.004 0.000 0.294 163 F C 2.600 178.378 175.800 -0.037 0.000 1.107 163 F CA 1.391 59.352 58.000 -0.066 0.000 1.234 163 F CB -0.201 38.764 39.000 -0.060 0.000 1.002 163 F HN -0.131 nan 8.300 nan 0.000 0.472 164 M N 0.150 119.781 119.600 0.053 0.000 2.143 164 M HA -0.223 4.255 4.480 -0.005 0.000 0.258 164 M C 2.261 178.476 176.300 -0.142 0.000 1.071 164 M CA 1.450 56.733 55.300 -0.028 0.000 1.088 164 M CB -1.672 30.970 32.600 0.069 0.000 1.360 164 M HN 0.411 nan 8.290 nan 0.000 0.404 165 L N 0.416 121.568 121.223 -0.120 0.000 1.976 165 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 165 L C 2.334 179.106 176.870 -0.163 0.000 1.071 165 L CA 1.503 56.278 54.840 -0.108 0.000 0.746 165 L CB -0.951 41.063 42.059 -0.074 0.000 0.890 165 L HN 0.271 nan 8.230 nan 0.000 0.432 166 L N 0.089 121.179 121.223 -0.221 0.000 2.127 166 L HA -0.108 4.229 4.340 -0.005 0.000 0.211 166 L C 2.131 178.815 176.870 -0.310 0.000 1.089 166 L CA 2.066 56.763 54.840 -0.238 0.000 0.757 166 L CB -0.821 41.093 42.059 -0.241 0.000 0.899 166 L HN 0.306 nan 8.230 nan 0.000 0.434 167 A N -1.021 121.512 122.820 -0.478 0.000 2.275 167 A HA 0.413 4.730 4.320 -0.005 0.000 0.212 167 A C 1.673 179.142 177.584 -0.192 0.000 1.201 167 A CA 0.451 52.236 52.037 -0.420 0.000 0.843 167 A CB -0.896 17.668 19.000 -0.726 0.000 0.873 167 A HN 0.854 nan 8.150 nan 0.000 0.492 168 G N -0.569 108.142 108.800 -0.148 0.000 2.225 168 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.267 168 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.267 168 G C -0.074 174.806 174.900 -0.034 0.000 1.024 168 G CA 0.638 45.692 45.100 -0.076 0.000 0.784 168 G HN 0.501 nan 8.290 nan 0.000 0.507 169 L N 1.182 122.394 121.223 -0.019 0.000 2.313 169 L HA 0.451 4.788 4.340 -0.005 0.000 0.283 169 L C -1.556 175.353 176.870 0.065 0.000 1.013 169 L CA -2.405 52.475 54.840 0.067 0.000 0.816 169 L CB 1.848 44.003 42.059 0.159 0.000 1.236 169 L HN -0.057 nan 8.230 nan 0.000 0.419 170 P HA 0.011 nan 4.420 nan 0.000 0.266 170 P C -0.051 177.293 177.300 0.073 0.000 1.195 170 P CA -0.005 63.132 63.100 0.062 0.000 0.768 170 P CB 0.936 32.672 31.700 0.060 0.000 0.838 171 E N 1.909 122.139 120.200 0.050 0.000 2.153 171 E HA -0.205 4.142 4.350 -0.005 0.000 0.194 171 E C 1.593 178.224 176.600 0.053 0.000 0.988 171 E CA 1.252 57.680 56.400 0.047 0.000 0.811 171 E CB -0.059 29.659 29.700 0.031 0.000 0.746 171 E HN 0.685 nan 8.360 nan 0.000 0.466 172 E N 1.080 121.312 120.200 0.053 0.000 2.401 172 E HA -0.185 4.162 4.350 -0.005 0.000 0.199 172 E C 0.856 177.500 176.600 0.073 0.000 1.023 172 E CA 0.994 57.425 56.400 0.052 0.000 0.859 172 E CB 0.028 29.754 29.700 0.043 0.000 0.780 172 E HN 0.109 nan 8.360 nan 0.000 0.523 173 D N 0.562 121.022 120.400 0.099 0.000 2.350 173 D HA 0.108 4.745 4.640 -0.005 0.000 0.213 173 D C 1.724 178.078 176.300 0.090 0.000 1.031 173 D CA 0.096 54.177 54.000 0.134 0.000 0.861 173 D CB 0.087 41.025 40.800 0.230 0.000 0.926 173 D HN 0.291 nan 8.370 nan 0.000 0.520 174 I N 2.271 122.880 120.570 0.065 0.000 2.091 174 I HA -0.222 3.945 4.170 -0.005 0.000 0.239 174 I C -0.448 175.690 176.117 0.036 0.000 1.061 174 I CA 1.372 62.694 61.300 0.038 0.000 1.317 174 I CB -1.626 36.394 38.000 0.033 0.000 1.031 174 I HN 0.042 nan 8.210 nan 0.000 0.401 175 P HA -0.248 nan 4.420 nan 0.000 0.216 175 P C 1.378 178.736 177.300 0.097 0.000 1.153 175 P CA 2.031 65.169 63.100 0.063 0.000 0.858 175 P CB -0.266 31.467 31.700 0.055 0.000 0.789 176 H N 0.134 119.210 119.070 0.010 0.000 2.326 176 H HA -0.004 4.549 4.556 -0.005 0.000 0.301 176 H C 2.118 177.446 175.328 -0.001 0.000 1.081 176 H CA 1.419 57.476 56.048 0.015 0.000 1.334 176 H CB -0.963 28.800 29.762 0.002 0.000 1.385 176 H HN -0.055 nan 8.280 nan 0.000 0.504 177 L N -0.076 121.047 121.223 -0.167 0.000 2.056 177 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 177 L C 2.536 179.293 176.870 -0.188 0.000 1.078 177 L CA 1.520 56.189 54.840 -0.285 0.000 0.749 177 L CB -0.435 41.464 42.059 -0.266 0.000 0.901 177 L HN 0.228 nan 8.230 nan 0.000 0.433 178 K N 0.172 120.515 120.400 -0.095 0.000 2.063 178 K HA -0.270 4.047 4.320 -0.005 0.000 0.208 178 K C 2.136 178.688 176.600 -0.079 0.000 1.048 178 K CA 1.711 57.955 56.287 -0.072 0.000 0.928 178 K CB -0.708 31.777 32.500 -0.025 0.000 0.713 178 K HN 0.198 nan 8.250 nan 0.000 0.442 179 Y N 0.805 121.023 120.300 -0.137 0.000 2.145 179 Y HA -0.145 4.402 4.550 -0.005 0.000 0.286 179 Y C 1.653 177.454 175.900 -0.165 0.000 1.145 179 Y CA 1.930 59.953 58.100 -0.128 0.000 1.148 179 Y CB -0.175 38.221 38.460 -0.107 0.000 0.981 179 Y HN 0.036 nan 8.280 nan 0.000 0.507 180 L N -0.554 120.514 121.223 -0.258 0.000 2.046 180 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 180 L C 2.623 179.307 176.870 -0.310 0.000 1.077 180 L CA 1.894 56.547 54.840 -0.312 0.000 0.747 180 L CB -1.259 40.621 42.059 -0.299 0.000 0.896 180 L HN 0.372 nan 8.230 nan 0.000 0.432 181 T N -3.813 110.595 114.554 -0.243 0.000 2.746 181 T HA -0.182 4.165 4.350 -0.005 0.000 0.267 181 T C 1.518 176.089 174.700 -0.215 0.000 1.039 181 T CA 1.345 63.332 62.100 -0.189 0.000 1.142 181 T CB -0.389 68.397 68.868 -0.135 0.000 0.866 181 T HN 0.169 nan 8.240 nan 0.000 0.444 182 D N 1.275 121.526 120.400 -0.248 0.000 2.178 182 D HA -0.073 4.565 4.640 -0.005 0.000 0.201 182 D C 2.359 178.493 176.300 -0.277 0.000 0.980 182 D CA 0.812 54.669 54.000 -0.237 0.000 0.842 182 D CB -0.283 40.374 40.800 -0.238 0.000 0.948 182 D HN 0.389 nan 8.370 nan 0.000 0.472 183 Q N -0.598 118.965 119.800 -0.395 0.000 2.437 183 Q HA 0.027 4.364 4.340 -0.005 0.000 0.210 183 Q C 1.959 177.803 176.000 -0.261 0.000 0.972 183 Q CA 0.482 56.073 55.803 -0.353 0.000 0.903 183 Q CB -0.073 28.417 28.738 -0.414 0.000 0.967 183 Q HN 0.463 nan 8.270 nan 0.000 0.486 184 M N -0.575 118.861 119.600 -0.272 0.000 2.486 184 M HA -0.034 4.443 4.480 -0.005 0.000 0.264 184 M C 1.758 178.028 176.300 -0.050 0.000 1.125 184 M CA 1.416 56.589 55.300 -0.212 0.000 1.144 184 M CB 0.185 32.564 32.600 -0.367 0.000 1.353 184 M HN 0.212 nan 8.290 nan 0.000 0.466 185 T N -2.176 112.317 114.554 -0.103 0.000 3.042 185 T HA 0.177 4.524 4.350 -0.005 0.000 0.245 185 T C 0.999 175.731 174.700 0.055 0.000 1.029 185 T CA 0.005 62.062 62.100 -0.071 0.000 1.120 185 T CB 0.189 69.004 68.868 -0.088 0.000 0.917 185 T HN 0.215 nan 8.240 nan 0.000 0.467 186 R N 2.215 122.720 120.500 0.010 0.000 2.687 186 R HA 0.318 4.655 4.340 -0.005 0.000 0.264 186 R C -3.032 173.238 176.300 -0.051 0.000 1.715 186 R CA -1.521 54.612 56.100 0.056 0.000 1.633 186 R CB 1.518 31.844 30.300 0.044 0.000 1.353 186 R HN 0.323 nan 8.270 nan 0.000 0.653 187 P HA -0.030 nan 4.420 nan 0.000 0.263 187 P C -0.331 176.900 177.300 -0.116 0.000 1.195 187 P CA 0.178 63.184 63.100 -0.157 0.000 0.762 187 P CB 0.932 32.514 31.700 -0.197 0.000 0.799 188 D N 2.059 122.405 120.400 -0.090 0.000 2.349 188 D HA 0.078 4.715 4.640 -0.005 0.000 0.224 188 D C 1.442 177.725 176.300 -0.028 0.000 1.029 188 D CA 0.456 54.435 54.000 -0.034 0.000 0.879 188 D CB -0.377 40.433 40.800 0.017 0.000 0.906 188 D HN 0.596 nan 8.370 nan 0.000 0.528 189 G N 0.045 108.813 108.800 -0.054 0.000 2.234 189 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.235 189 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.235 189 G C 1.271 176.161 174.900 -0.015 0.000 0.997 189 G CA 0.683 45.757 45.100 -0.044 0.000 0.623 189 G HN 0.703 nan 8.290 nan 0.000 0.514 190 S N -0.467 115.243 115.700 0.016 0.000 2.481 190 S HA 0.450 4.918 4.470 -0.005 0.000 0.231 190 S C 1.005 175.625 174.600 0.033 0.000 0.996 190 S CA 1.324 59.550 58.200 0.043 0.000 0.942 190 S CB -0.036 63.226 63.200 0.104 0.000 0.768 190 S HN 0.564 nan 8.310 nan 0.000 0.520 191 M N 1.893 121.494 119.600 0.002 0.000 2.446 191 M HA 0.339 4.816 4.480 -0.005 0.000 0.294 191 M C -0.262 176.011 176.300 -0.045 0.000 1.158 191 M CA -0.620 54.669 55.300 -0.018 0.000 0.899 191 M CB 2.585 35.166 32.600 -0.031 0.000 1.687 191 M HN 0.244 nan 8.290 nan 0.000 0.455 192 T N -1.378 113.160 114.554 -0.026 0.000 2.754 192 T HA 0.271 4.618 4.350 -0.005 0.000 0.286 192 T C 0.683 175.383 174.700 -0.001 0.000 0.997 192 T CA -0.342 61.757 62.100 -0.001 0.000 0.982 192 T CB 0.742 69.623 68.868 0.022 0.000 1.027 192 T HN 0.561 nan 8.240 nan 0.000 0.529 193 F N 1.119 121.019 119.950 -0.083 0.000 2.146 193 F HA 0.117 4.641 4.527 -0.005 0.000 0.298 193 F C 2.641 178.403 175.800 -0.064 0.000 1.096 193 F CA 1.581 59.527 58.000 -0.089 0.000 1.275 193 F CB -0.900 38.055 39.000 -0.074 0.000 1.008 193 F HN 0.748 nan 8.300 nan 0.000 0.480 194 A N 0.056 122.952 122.820 0.127 0.000 1.902 194 A HA -0.218 4.100 4.320 -0.005 0.000 0.217 194 A C 2.107 179.662 177.584 -0.047 0.000 1.181 194 A CA 1.965 54.038 52.037 0.060 0.000 0.623 194 A CB -0.857 18.199 19.000 0.093 0.000 0.818 194 A HN 0.539 nan 8.150 nan 0.000 0.443 195 E N -0.304 119.869 120.200 -0.045 0.000 2.077 195 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 195 E C 2.352 178.894 176.600 -0.097 0.000 0.989 195 E CA 0.964 57.337 56.400 -0.046 0.000 0.800 195 E CB -0.295 29.394 29.700 -0.018 0.000 0.746 195 E HN 0.624 nan 8.360 nan 0.000 0.452 196 A N 1.813 124.522 122.820 -0.184 0.000 1.873 196 A HA -0.223 4.094 4.320 -0.005 0.000 0.215 196 A C 2.077 179.494 177.584 -0.278 0.000 1.186 196 A CA 1.550 53.444 52.037 -0.239 0.000 0.616 196 A CB -0.395 18.393 19.000 -0.355 0.000 0.823 196 A HN 0.054 nan 8.150 nan 0.000 0.442 197 K N -0.523 119.637 120.400 -0.400 0.000 2.020 197 K HA -0.215 4.102 4.320 -0.005 0.000 0.212 197 K C 1.864 178.213 176.600 -0.419 0.000 1.050 197 K CA 1.744 57.770 56.287 -0.436 0.000 0.929 197 K CB -0.177 32.063 32.500 -0.434 0.000 0.714 197 K HN 0.375 nan 8.250 nan 0.000 0.443 198 E N 0.069 120.133 120.200 -0.226 0.000 2.153 198 E HA -0.161 4.186 4.350 -0.005 0.000 0.194 198 E C 1.833 178.456 176.600 0.038 0.000 0.988 198 E CA 1.085 57.454 56.400 -0.051 0.000 0.811 198 E CB -0.193 29.528 29.700 0.034 0.000 0.746 198 E HN 0.440 nan 8.360 nan 0.000 0.466 199 A N 0.712 123.534 122.820 0.003 0.000 1.969 199 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 199 A C 2.186 179.844 177.584 0.123 0.000 1.169 199 A CA 0.832 52.916 52.037 0.078 0.000 0.635 199 A CB -0.347 18.682 19.000 0.049 0.000 0.810 199 A HN 0.184 nan 8.150 nan 0.000 0.445 200 L N -1.611 119.636 121.223 0.040 0.000 2.072 200 L HA -0.044 4.293 4.340 -0.005 0.000 0.205 200 L C 2.274 179.331 176.870 0.311 0.000 1.079 200 L CA 1.595 56.497 54.840 0.102 0.000 0.752 200 L CB -0.815 41.252 42.059 0.013 0.000 0.906 200 L HN 0.470 nan 8.230 nan 0.000 0.436 201 Y N -0.398 119.984 120.300 0.136 0.000 2.181 201 Y HA -0.238 4.309 4.550 -0.004 0.000 0.288 201 Y C 2.551 178.525 175.900 0.123 0.000 1.146 201 Y CA 1.145 59.316 58.100 0.118 0.000 1.164 201 Y CB -1.072 37.449 38.460 0.102 0.000 0.982 201 Y HN 0.352 nan 8.280 nan 0.000 0.515 202 D N -1.057 119.519 120.400 0.294 0.000 2.182 202 D HA -0.261 4.376 4.640 -0.005 0.000 0.201 202 D C 2.105 178.531 176.300 0.210 0.000 0.986 202 D CA 1.174 55.299 54.000 0.208 0.000 0.847 202 D CB -0.317 40.591 40.800 0.181 0.000 0.942 202 D HN 0.394 nan 8.370 nan 0.000 0.467 203 Y N 0.085 120.471 120.300 0.144 0.000 2.243 203 Y HA 0.073 4.620 4.550 -0.005 0.000 0.293 203 Y C 1.867 177.827 175.900 0.100 0.000 1.124 203 Y CA 1.117 59.295 58.100 0.130 0.000 1.159 203 Y CB -0.092 38.470 38.460 0.171 0.000 1.008 203 Y HN -0.031 nan 8.280 nan 0.000 0.527 204 L N -0.276 121.107 121.223 0.268 0.000 2.179 204 L HA -0.144 4.194 4.340 -0.005 0.000 0.208 204 L C 2.288 179.164 176.870 0.010 0.000 1.096 204 L CA 0.807 55.725 54.840 0.130 0.000 0.779 204 L CB -0.419 41.765 42.059 0.208 0.000 0.922 204 L HN 0.294 nan 8.230 nan 0.000 0.443 205 I N 0.394 120.979 120.570 0.025 0.000 2.118 205 I HA -0.268 3.899 4.170 -0.005 0.000 0.241 205 I C -0.304 175.791 176.117 -0.035 0.000 1.070 205 I CA 1.761 63.053 61.300 -0.012 0.000 1.327 205 I CB -1.532 36.473 38.000 0.009 0.000 1.034 205 I HN 0.220 nan 8.210 nan 0.000 0.405 206 P HA -0.131 nan 4.420 nan 0.000 0.218 206 P C 1.774 179.027 177.300 -0.077 0.000 1.149 206 P CA 1.493 64.556 63.100 -0.062 0.000 0.817 206 P CB -0.001 31.652 31.700 -0.078 0.000 0.785 207 I N -1.453 119.054 120.570 -0.104 0.000 2.333 207 I HA -0.153 4.014 4.170 -0.005 0.000 0.246 207 I C 2.201 178.284 176.117 -0.057 0.000 1.106 207 I CA 1.162 62.403 61.300 -0.097 0.000 1.411 207 I CB -0.495 37.423 38.000 -0.137 0.000 1.082 207 I HN -0.140 nan 8.210 nan 0.000 0.420 208 I N 0.752 121.294 120.570 -0.046 0.000 2.361 208 I HA -0.270 3.897 4.170 -0.005 0.000 0.251 208 I C 2.576 178.673 176.117 -0.034 0.000 1.133 208 I CA 1.373 62.652 61.300 -0.035 0.000 1.413 208 I CB -0.342 37.636 38.000 -0.037 0.000 1.073 208 I HN 0.336 nan 8.210 nan 0.000 0.424 209 E N 1.285 121.463 120.200 -0.037 0.000 2.072 209 E HA -0.269 4.078 4.350 -0.005 0.000 0.190 209 E C 2.218 178.799 176.600 -0.031 0.000 0.982 209 E CA 1.145 57.526 56.400 -0.031 0.000 0.803 209 E CB 0.033 29.715 29.700 -0.029 0.000 0.755 209 E HN 0.636 nan 8.360 nan 0.000 0.453 210 Q N -0.313 119.465 119.800 -0.037 0.000 2.230 210 Q HA -0.100 4.237 4.340 -0.005 0.000 0.202 210 Q C 1.970 177.951 176.000 -0.031 0.000 0.963 210 Q CA 0.824 56.606 55.803 -0.034 0.000 0.866 210 Q CB -0.089 28.625 28.738 -0.041 0.000 0.931 210 Q HN -0.015 nan 8.270 nan 0.000 0.452 211 R N 0.400 120.881 120.500 -0.032 0.000 2.236 211 R HA 0.138 4.475 4.340 -0.005 0.000 0.208 211 R C 1.851 178.137 176.300 -0.024 0.000 1.036 211 R CA 0.784 56.867 56.100 -0.028 0.000 1.001 211 R CB 0.176 30.458 30.300 -0.029 0.000 0.896 211 R HN 0.241 nan 8.270 nan 0.000 0.464 212 R N -1.093 119.394 120.500 -0.023 0.000 2.210 212 R HA 0.030 4.367 4.340 -0.005 0.000 0.203 212 R C 1.504 177.793 176.300 -0.018 0.000 1.010 212 R CA 0.600 56.688 56.100 -0.020 0.000 1.008 212 R CB 0.242 30.530 30.300 -0.019 0.000 0.923 212 R HN 0.056 nan 8.270 nan 0.000 0.469 213 Q N 0.595 120.384 119.800 -0.020 0.000 2.134 213 Q HA 0.077 4.415 4.340 -0.005 0.000 0.195 213 Q C -0.148 175.841 176.000 -0.018 0.000 0.958 213 Q CA 1.405 57.197 55.803 -0.018 0.000 0.840 213 Q CB 0.664 29.391 28.738 -0.019 0.000 0.918 213 Q HN -0.047 nan 8.270 nan 0.000 0.467 214 K N 1.317 121.705 120.400 -0.020 0.000 2.687 214 K HA 0.330 4.647 4.320 -0.005 0.000 0.197 214 K C -2.592 173.995 176.600 -0.021 0.000 1.049 214 K CA -1.526 54.750 56.287 -0.019 0.000 1.030 214 K CB 1.856 34.345 32.500 -0.019 0.000 1.261 214 K HN 0.089 nan 8.250 nan 0.000 0.565 215 P HA 0.087 nan 4.420 nan 0.000 0.275 215 P C -0.134 177.152 177.300 -0.022 0.000 1.227 215 P CA -0.018 63.069 63.100 -0.021 0.000 0.781 215 P CB 1.603 33.291 31.700 -0.020 0.000 0.906 216 G N 0.767 109.552 108.800 -0.025 0.000 2.828 216 G HA2 0.435 4.392 3.960 -0.005 0.000 0.244 216 G HA3 0.435 4.392 3.960 -0.005 0.000 0.244 216 G C 0.631 175.515 174.900 -0.027 0.000 1.365 216 G CA -0.091 44.993 45.100 -0.026 0.000 1.041 216 G HN 0.498 nan 8.290 nan 0.000 0.560 217 T N -1.953 112.583 114.554 -0.030 0.000 3.069 217 T HA 0.161 4.508 4.350 -0.005 0.000 0.252 217 T C 0.460 175.136 174.700 -0.040 0.000 1.053 217 T CA 0.543 62.624 62.100 -0.031 0.000 0.964 217 T CB -0.415 68.437 68.868 -0.028 0.000 1.005 217 T HN 0.563 nan 8.240 nan 0.000 0.532 218 D N 1.322 121.694 120.400 -0.048 0.000 2.363 218 D HA 0.468 5.105 4.640 -0.005 0.000 0.240 218 D C 1.673 177.933 176.300 -0.066 0.000 1.236 218 D CA 0.007 53.966 54.000 -0.068 0.000 0.927 218 D CB 0.566 41.321 40.800 -0.075 0.000 1.150 218 D HN 0.072 nan 8.370 nan 0.000 0.458 219 A N 0.762 123.525 122.820 -0.095 0.000 1.883 219 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 219 A C 2.280 179.840 177.584 -0.040 0.000 1.186 219 A CA 1.601 53.594 52.037 -0.074 0.000 0.624 219 A CB -1.015 17.912 19.000 -0.123 0.000 0.822 219 A HN 0.683 nan 8.150 nan 0.000 0.444 220 I N -0.309 120.234 120.570 -0.045 0.000 2.315 220 I HA -0.200 3.967 4.170 -0.005 0.000 0.248 220 I C 2.601 178.706 176.117 -0.019 0.000 1.117 220 I CA 1.312 62.602 61.300 -0.017 0.000 1.404 220 I CB -0.367 37.627 38.000 -0.009 0.000 1.071 220 I HN 0.233 nan 8.210 nan 0.000 0.419 221 S N 0.990 116.674 115.700 -0.028 0.000 2.356 221 S HA -0.101 4.366 4.470 -0.005 0.000 0.223 221 S C 2.037 176.625 174.600 -0.018 0.000 1.032 221 S CA 1.051 59.237 58.200 -0.024 0.000 1.005 221 S CB -0.152 63.032 63.200 -0.028 0.000 0.867 221 S HN 0.277 nan 8.310 nan 0.000 0.449 222 I N 1.446 122.005 120.570 -0.019 0.000 2.226 222 I HA -0.105 4.063 4.170 -0.005 0.000 0.245 222 I C 2.241 178.355 176.117 -0.004 0.000 1.100 222 I CA 1.146 62.438 61.300 -0.013 0.000 1.374 222 I CB -1.420 36.572 38.000 -0.014 0.000 1.057 222 I HN 0.172 nan 8.210 nan 0.000 0.413 223 V N 1.189 121.104 119.914 0.002 0.000 2.323 223 V HA -0.138 3.979 4.120 -0.005 0.000 0.244 223 V C 2.791 178.891 176.094 0.011 0.000 1.041 223 V CA 1.562 63.871 62.300 0.015 0.000 1.025 223 V CB -1.064 30.771 31.823 0.022 0.000 0.656 223 V HN 0.426 nan 8.190 nan 0.000 0.451 224 A N 0.322 123.141 122.820 -0.001 0.000 2.019 224 A HA -0.195 4.123 4.320 -0.005 0.000 0.219 224 A C 1.713 179.293 177.584 -0.006 0.000 1.164 224 A CA 2.076 54.109 52.037 -0.006 0.000 0.644 224 A CB -0.642 18.349 19.000 -0.014 0.000 0.805 224 A HN 0.691 nan 8.150 nan 0.000 0.449 225 N N -0.731 117.964 118.700 -0.008 0.000 2.273 225 N HA 0.317 5.054 4.740 -0.005 0.000 0.231 225 N C 0.561 176.065 175.510 -0.011 0.000 1.134 225 N CA 0.166 53.209 53.050 -0.011 0.000 0.856 225 N CB 0.717 39.195 38.487 -0.014 0.000 1.068 225 N HN 0.415 nan 8.380 nan 0.000 0.510 226 G N -0.018 108.779 108.800 -0.005 0.000 2.562 226 G HA2 0.327 4.284 3.960 -0.005 0.000 0.275 226 G HA3 0.327 4.284 3.960 -0.005 0.000 0.275 226 G C -0.509 174.378 174.900 -0.021 0.000 1.196 226 G CA -0.246 44.849 45.100 -0.009 0.000 0.908 226 G HN 0.120 nan 8.290 nan 0.000 0.524 227 Q N -1.149 118.628 119.800 -0.038 0.000 2.356 227 Q HA 0.479 4.816 4.340 -0.005 0.000 0.270 227 Q C -0.886 175.052 176.000 -0.105 0.000 1.058 227 Q CA -0.845 54.920 55.803 -0.062 0.000 0.802 227 Q CB 2.774 31.480 28.738 -0.054 0.000 1.303 227 Q HN 0.528 nan 8.270 nan 0.000 0.444 228 V N 0.262 120.077 119.914 -0.165 0.000 2.378 228 V HA 0.484 4.601 4.120 -0.005 0.000 0.288 228 V C -0.319 175.640 176.094 -0.225 0.000 1.016 228 V CA -0.894 61.243 62.300 -0.272 0.000 0.840 228 V CB 1.250 32.720 31.823 -0.587 0.000 0.994 228 V HN 0.873 nan 8.190 nan 0.000 0.431 229 N N 3.716 122.313 118.700 -0.172 0.000 2.725 229 N HA -0.159 4.578 4.740 -0.005 0.000 0.251 229 N C 1.313 176.765 175.510 -0.097 0.000 1.031 229 N CA 2.049 55.023 53.050 -0.127 0.000 0.720 229 N CB -1.228 37.176 38.487 -0.138 0.000 0.930 229 N HN 1.952 nan 8.380 nan 0.000 0.543 230 G N -1.226 107.524 108.800 -0.083 0.000 2.347 230 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.247 230 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.247 230 G C 0.203 175.068 174.900 -0.059 0.000 1.037 230 G CA 0.752 45.815 45.100 -0.062 0.000 0.622 230 G HN 0.873 nan 8.290 nan 0.000 0.521 231 R N 1.426 121.883 120.500 -0.071 0.000 2.500 231 R HA 0.638 4.975 4.340 -0.005 0.000 0.275 231 R C -2.610 173.655 176.300 -0.058 0.000 1.051 231 R CA -1.568 54.498 56.100 -0.057 0.000 1.088 231 R CB 1.064 31.329 30.300 -0.058 0.000 1.063 231 R HN 0.241 nan 8.270 nan 0.000 0.511 232 P HA 0.083 nan 4.420 nan 0.000 0.279 232 P C -0.252 177.036 177.300 -0.020 0.000 1.239 232 P CA -0.374 62.708 63.100 -0.030 0.000 0.789 232 P CB 1.000 32.687 31.700 -0.020 0.000 0.933 233 I N 2.586 123.150 120.570 -0.009 0.000 2.836 233 I HA 0.049 4.216 4.170 -0.005 0.000 0.285 233 I C 0.994 177.130 176.117 0.031 0.000 1.174 233 I CA 0.221 61.540 61.300 0.031 0.000 1.405 233 I CB 0.930 38.967 38.000 0.062 0.000 1.385 233 I HN 0.454 nan 8.210 nan 0.000 0.594 234 T N 2.089 116.672 114.554 0.048 0.000 2.847 234 T HA 0.181 4.528 4.350 -0.005 0.000 0.279 234 T C 0.967 175.671 174.700 0.005 0.000 0.984 234 T CA -0.457 61.656 62.100 0.022 0.000 0.988 234 T CB 1.570 70.452 68.868 0.024 0.000 1.040 234 T HN 0.626 nan 8.240 nan 0.000 0.528 235 S N -0.160 115.532 115.700 -0.012 0.000 2.382 235 S HA -0.104 4.363 4.470 -0.005 0.000 0.228 235 S C 1.676 176.240 174.600 -0.060 0.000 1.027 235 S CA 1.589 59.770 58.200 -0.032 0.000 0.991 235 S CB -0.723 62.458 63.200 -0.032 0.000 0.823 235 S HN 0.951 nan 8.310 nan 0.000 0.469 236 D N 0.721 121.086 120.400 -0.058 0.000 2.097 236 D HA -0.121 4.516 4.640 -0.005 0.000 0.195 236 D C 1.948 178.180 176.300 -0.115 0.000 0.989 236 D CA 1.358 55.299 54.000 -0.098 0.000 0.827 236 D CB -0.072 40.690 40.800 -0.064 0.000 0.966 236 D HN 0.429 nan 8.370 nan 0.000 0.456 237 E N -0.082 120.085 120.200 -0.055 0.000 2.085 237 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 237 E C 2.166 178.728 176.600 -0.063 0.000 0.994 237 E CA 1.008 57.377 56.400 -0.052 0.000 0.801 237 E CB -0.217 29.540 29.700 0.096 0.000 0.743 237 E HN 0.388 nan 8.360 nan 0.000 0.453 238 A N 1.696 124.496 122.820 -0.033 0.000 1.940 238 A HA -0.264 4.054 4.320 -0.005 0.000 0.219 238 A C 2.067 179.597 177.584 -0.090 0.000 1.176 238 A CA 1.782 53.799 52.037 -0.033 0.000 0.631 238 A CB -0.430 18.557 19.000 -0.022 0.000 0.814 238 A HN 0.113 nan 8.150 nan 0.000 0.446 239 K N -0.326 119.982 120.400 -0.153 0.000 2.026 239 K HA -0.156 4.161 4.320 -0.005 0.000 0.208 239 K C 2.192 178.607 176.600 -0.308 0.000 1.048 239 K CA 1.475 57.611 56.287 -0.253 0.000 0.929 239 K CB -0.209 32.053 32.500 -0.397 0.000 0.713 239 K HN 0.435 nan 8.250 nan 0.000 0.439 240 R N 0.024 120.349 120.500 -0.293 0.000 2.148 240 R HA -0.056 4.281 4.340 -0.005 0.000 0.227 240 R C 2.369 178.535 176.300 -0.224 0.000 1.103 240 R CA 1.537 57.522 56.100 -0.191 0.000 0.983 240 R CB -0.177 30.055 30.300 -0.114 0.000 0.874 240 R HN 0.342 nan 8.270 nan 0.000 0.451 241 M N -0.410 119.088 119.600 -0.170 0.000 2.287 241 M HA -0.097 4.380 4.480 -0.005 0.000 0.266 241 M C 1.733 177.964 176.300 -0.115 0.000 1.079 241 M CA 1.291 56.522 55.300 -0.114 0.000 1.146 241 M CB 0.158 32.740 32.600 -0.029 0.000 1.374 241 M HN 0.234 nan 8.290 nan 0.000 0.435 242 C N 0.301 119.539 119.300 -0.103 0.000 2.432 242 C HA 0.009 4.466 4.460 -0.005 0.000 0.280 242 C C 2.678 177.603 174.990 -0.109 0.000 1.353 242 C CA 0.954 59.948 59.018 -0.040 0.000 1.766 242 C CB -1.744 26.001 27.740 0.008 0.000 1.924 242 C HN 0.784 nan 8.230 nan 0.000 0.509 243 G N 0.230 108.838 108.800 -0.319 0.000 2.422 243 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.218 243 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.218 243 G C 1.508 175.963 174.900 -0.742 0.000 1.140 243 G CA 0.655 45.405 45.100 -0.584 0.000 0.775 243 G HN 0.468 nan 8.290 nan 0.000 0.545 244 L N 0.316 121.137 121.223 -0.670 0.000 2.109 244 L HA 0.218 4.555 4.340 -0.005 0.000 0.207 244 L C 2.619 179.495 176.870 0.011 0.000 1.086 244 L CA 1.162 55.965 54.840 -0.062 0.000 0.760 244 L CB -0.290 41.830 42.059 0.101 0.000 0.910 244 L HN 0.174 nan 8.230 nan 0.000 0.437 245 L N -1.444 119.766 121.223 -0.021 0.000 2.141 245 L HA -0.210 4.127 4.340 -0.005 0.000 0.209 245 L C 2.468 179.202 176.870 -0.227 0.000 1.094 245 L CA 0.935 55.790 54.840 0.025 0.000 0.763 245 L CB -0.488 41.694 42.059 0.207 0.000 0.908 245 L HN 0.303 nan 8.230 nan 0.000 0.437 246 L N -0.867 120.250 121.223 -0.177 0.000 2.017 246 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 246 L C 2.525 179.174 176.870 -0.368 0.000 1.073 246 L CA 0.984 55.611 54.840 -0.355 0.000 0.745 246 L CB -0.259 41.754 42.059 -0.077 0.000 0.894 246 L HN 0.039 nan 8.230 nan 0.000 0.432 247 V N -0.152 119.688 119.914 -0.124 0.000 2.343 247 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 247 V C 2.561 178.590 176.094 -0.109 0.000 1.051 247 V CA 1.991 64.266 62.300 -0.042 0.000 1.036 247 V CB -1.184 30.740 31.823 0.167 0.000 0.654 247 V HN 0.605 nan 8.190 nan 0.000 0.451 248 G N -0.080 108.647 108.800 -0.121 0.000 2.418 248 G HA2 -0.151 3.807 3.960 -0.005 0.000 0.217 248 G HA3 -0.151 3.807 3.960 -0.005 0.000 0.217 248 G C 1.581 176.353 174.900 -0.213 0.000 1.158 248 G CA 0.887 45.922 45.100 -0.108 0.000 0.771 248 G HN 0.597 nan 8.290 nan 0.000 0.545 249 G N -0.054 108.443 108.800 -0.505 0.000 2.484 249 G HA2 0.105 4.063 3.960 -0.005 0.000 0.218 249 G HA3 0.105 4.063 3.960 -0.005 0.000 0.218 249 G C 1.478 176.182 174.900 -0.327 0.000 1.130 249 G CA 0.503 45.291 45.100 -0.520 0.000 0.784 249 G HN 0.339 nan 8.290 nan 0.000 0.543 250 L N -0.630 120.404 121.223 -0.315 0.000 2.515 250 L HA 0.363 4.700 4.340 -0.005 0.000 0.223 250 L C 0.839 177.642 176.870 -0.113 0.000 1.079 250 L CA 0.765 55.498 54.840 -0.179 0.000 0.857 250 L CB 0.612 42.563 42.059 -0.178 0.000 1.050 250 L HN 0.086 nan 8.230 nan 0.000 0.476 251 D N -2.053 118.288 120.400 -0.099 0.000 2.760 251 D HA 0.110 4.747 4.640 -0.005 0.000 0.314 251 D C 1.101 177.386 176.300 -0.026 0.000 1.464 251 D CA 0.795 54.759 54.000 -0.061 0.000 0.797 251 D CB 0.499 41.259 40.800 -0.068 0.000 1.149 251 D HN 0.227 nan 8.370 nan 0.000 0.455 252 T N -3.976 110.574 114.554 -0.007 0.000 3.393 252 T HA 0.030 4.377 4.350 -0.005 0.000 0.231 252 T C 1.929 176.681 174.700 0.086 0.000 0.983 252 T CA 0.807 62.929 62.100 0.037 0.000 1.272 252 T CB -0.726 68.166 68.868 0.040 0.000 1.214 252 T HN -0.123 nan 8.240 nan 0.000 0.368 253 V N 3.114 123.079 119.914 0.085 0.000 2.490 253 V HA -0.074 4.043 4.120 -0.005 0.000 0.250 253 V C 2.987 179.189 176.094 0.180 0.000 1.061 253 V CA 1.431 63.825 62.300 0.157 0.000 1.064 253 V CB -1.872 30.023 31.823 0.120 0.000 0.670 253 V HN 0.570 nan 8.190 nan 0.000 0.461 254 V N 0.648 120.612 119.914 0.083 0.000 2.332 254 V HA -0.248 3.870 4.120 -0.005 0.000 0.248 254 V C 2.322 178.432 176.094 0.027 0.000 1.055 254 V CA 2.727 65.056 62.300 0.048 0.000 1.038 254 V CB -1.072 30.741 31.823 -0.017 0.000 0.651 254 V HN 0.546 nan 8.190 nan 0.000 0.450 255 N N 0.020 118.723 118.700 0.006 0.000 2.171 255 N HA -0.077 4.660 4.740 -0.005 0.000 0.184 255 N C 1.692 177.148 175.510 -0.090 0.000 1.021 255 N CA 1.944 54.931 53.050 -0.105 0.000 0.854 255 N CB -0.659 37.778 38.487 -0.085 0.000 0.994 255 N HN 0.675 nan 8.380 nan 0.000 0.426 256 F N 2.272 122.222 119.950 0.000 0.000 2.126 256 F HA -0.085 4.440 4.527 -0.004 0.000 0.299 256 F C 2.058 177.905 175.800 0.078 0.000 1.096 256 F CA 1.116 59.174 58.000 0.097 0.000 1.255 256 F CB -0.264 38.792 39.000 0.093 0.000 0.997 256 F HN -0.080 nan 8.300 nan 0.000 0.479 257 L N -0.667 120.676 121.223 0.200 0.000 2.079 257 L HA -0.263 4.074 4.340 -0.005 0.000 0.210 257 L C 2.537 179.442 176.870 0.058 0.000 1.081 257 L CA 1.430 56.377 54.840 0.179 0.000 0.752 257 L CB -1.079 41.237 42.059 0.429 0.000 0.896 257 L HN 0.120 nan 8.230 nan 0.000 0.433 258 S N -0.402 115.320 115.700 0.036 0.000 2.356 258 S HA -0.120 4.347 4.470 -0.005 0.000 0.223 258 S C 1.791 176.226 174.600 -0.276 0.000 1.032 258 S CA 1.223 59.397 58.200 -0.044 0.000 1.005 258 S CB -0.295 62.813 63.200 -0.154 0.000 0.867 258 S HN 0.212 nan 8.310 nan 0.000 0.449 259 F N 2.076 121.801 119.950 -0.376 0.000 2.126 259 F HA -0.084 4.440 4.527 -0.005 0.000 0.299 259 F C 2.810 178.085 175.800 -0.876 0.000 1.096 259 F CA 0.772 58.415 58.000 -0.595 0.000 1.255 259 F CB -1.146 37.483 39.000 -0.617 0.000 0.997 259 F HN 0.103 nan 8.300 nan 0.000 0.479 260 S N -0.463 114.825 115.700 -0.688 0.000 2.368 260 S HA -0.228 4.240 4.470 -0.005 0.000 0.225 260 S C 2.019 176.389 174.600 -0.383 0.000 1.030 260 S CA 1.369 59.198 58.200 -0.619 0.000 0.999 260 S CB -0.351 62.520 63.200 -0.548 0.000 0.844 260 S HN 0.221 nan 8.310 nan 0.000 0.459 261 M N 1.480 120.803 119.600 -0.461 0.000 2.254 261 M HA 0.049 4.526 4.480 -0.005 0.000 0.265 261 M C 1.833 177.894 176.300 -0.399 0.000 1.066 261 M CA 1.141 56.105 55.300 -0.560 0.000 1.123 261 M CB -0.375 31.497 32.600 -1.214 0.000 1.388 261 M HN 0.287 nan 8.290 nan 0.000 0.425 262 E N -0.913 119.099 120.200 -0.312 0.000 2.031 262 E HA -0.256 4.092 4.350 -0.005 0.000 0.193 262 E C 1.957 178.457 176.600 -0.167 0.000 0.994 262 E CA 1.614 57.905 56.400 -0.182 0.000 0.800 262 E CB -0.342 29.328 29.700 -0.050 0.000 0.752 262 E HN 0.506 nan 8.360 nan 0.000 0.447 263 F N 0.894 120.645 119.950 -0.332 0.000 2.095 263 F HA -0.256 4.268 4.527 -0.005 0.000 0.298 263 F C 2.000 177.676 175.800 -0.206 0.000 1.104 263 F CA 1.114 58.967 58.000 -0.244 0.000 1.232 263 F CB -0.227 38.582 39.000 -0.318 0.000 0.987 263 F HN 0.084 nan 8.300 nan 0.000 0.475 264 L N 0.819 121.920 121.223 -0.204 0.000 2.042 264 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 264 L C 2.743 179.288 176.870 -0.543 0.000 1.076 264 L CA 1.902 56.566 54.840 -0.293 0.000 0.749 264 L CB -1.738 40.273 42.059 -0.079 0.000 0.893 264 L HN 0.298 nan 8.230 nan 0.000 0.432 265 A N -0.974 121.487 122.820 -0.599 0.000 1.940 265 A HA -0.228 4.089 4.320 -0.005 0.000 0.219 265 A C 2.169 179.481 177.584 -0.452 0.000 1.176 265 A CA 1.748 53.363 52.037 -0.702 0.000 0.631 265 A CB -0.404 18.328 19.000 -0.447 0.000 0.814 265 A HN 0.442 nan 8.150 nan 0.000 0.446 266 K N -0.704 119.470 120.400 -0.377 0.000 2.404 266 K HA 0.146 4.463 4.320 -0.005 0.000 0.194 266 K C 0.286 176.686 176.600 -0.334 0.000 1.023 266 K CA 0.529 56.642 56.287 -0.290 0.000 1.094 266 K CB 0.321 32.698 32.500 -0.206 0.000 0.841 266 K HN 0.237 nan 8.250 nan 0.000 0.523 267 S N 1.407 116.843 115.700 -0.440 0.000 2.204 267 S HA 0.207 4.674 4.470 -0.005 0.000 0.147 267 S C -2.102 172.380 174.600 -0.196 0.000 1.711 267 S CA -1.494 56.499 58.200 -0.345 0.000 1.274 267 S CB 0.525 63.354 63.200 -0.617 0.000 1.257 267 S HN -0.056 nan 8.310 nan 0.000 0.404 268 P HA -0.163 nan 4.420 nan 0.000 0.220 268 P C 0.976 178.258 177.300 -0.030 0.000 1.144 268 P CA 1.097 64.147 63.100 -0.082 0.000 0.800 268 P CB 0.291 31.952 31.700 -0.064 0.000 0.772 269 E N 0.113 120.288 120.200 -0.041 0.000 2.015 269 E HA -0.185 4.163 4.350 -0.005 0.000 0.191 269 E C 2.132 178.695 176.600 -0.061 0.000 0.991 269 E CA 1.445 57.802 56.400 -0.072 0.000 0.802 269 E CB -1.277 28.339 29.700 -0.141 0.000 0.759 269 E HN 0.510 nan 8.360 nan 0.000 0.447 270 H N 0.704 119.772 119.070 -0.004 0.000 2.457 270 H HA -0.026 4.528 4.556 -0.005 0.000 0.294 270 H C 2.256 177.777 175.328 0.320 0.000 1.064 270 H CA 1.762 57.907 56.048 0.162 0.000 1.330 270 H CB -0.041 29.793 29.762 0.121 0.000 1.395 270 H HN 0.180 nan 8.280 nan 0.000 0.541 271 R N 0.214 120.868 120.500 0.257 0.000 2.093 271 R HA -0.091 4.247 4.340 -0.005 0.000 0.224 271 R C 1.986 178.387 176.300 0.168 0.000 1.101 271 R CA 1.236 57.467 56.100 0.219 0.000 0.979 271 R CB -0.195 30.197 30.300 0.152 0.000 0.877 271 R HN 0.179 nan 8.270 nan 0.000 0.441 272 Q N 1.655 121.525 119.800 0.117 0.000 2.170 272 Q HA -0.189 4.148 4.340 -0.005 0.000 0.203 272 Q C 1.897 177.954 176.000 0.094 0.000 0.976 272 Q CA 2.041 57.893 55.803 0.083 0.000 0.858 272 Q CB -0.088 28.677 28.738 0.045 0.000 0.907 272 Q HN 0.628 nan 8.270 nan 0.000 0.433 273 E N -0.834 119.445 120.200 0.133 0.000 2.153 273 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 273 E C 1.587 178.276 176.600 0.148 0.000 0.988 273 E CA 1.013 57.505 56.400 0.154 0.000 0.811 273 E CB -0.022 29.827 29.700 0.248 0.000 0.746 273 E HN 0.457 nan 8.360 nan 0.000 0.466 274 L N 0.220 121.532 121.223 0.149 0.000 2.168 274 L HA -0.025 4.312 4.340 -0.005 0.000 0.203 274 L C 2.447 179.352 176.870 0.058 0.000 1.078 274 L CA 0.327 55.209 54.840 0.071 0.000 0.780 274 L CB -0.230 41.850 42.059 0.035 0.000 0.939 274 L HN 0.180 nan 8.230 nan 0.000 0.451 275 I N 0.250 120.863 120.570 0.071 0.000 2.127 275 I HA -0.307 3.860 4.170 -0.005 0.000 0.241 275 I C 2.381 178.523 176.117 0.042 0.000 1.075 275 I CA 1.631 62.962 61.300 0.052 0.000 1.334 275 I CB -0.343 37.691 38.000 0.057 0.000 1.040 275 I HN 0.291 nan 8.210 nan 0.000 0.405 276 E N 0.479 120.707 120.200 0.048 0.000 2.153 276 E HA -0.128 4.219 4.350 -0.005 0.000 0.194 276 E C 0.740 177.363 176.600 0.038 0.000 0.988 276 E CA 0.847 57.270 56.400 0.040 0.000 0.811 276 E CB 0.075 29.799 29.700 0.040 0.000 0.746 276 E HN 0.401 nan 8.360 nan 0.000 0.466 277 R N -0.072 120.455 120.500 0.044 0.000 2.681 277 R HA 0.155 4.492 4.340 -0.005 0.000 0.277 277 R C -2.222 174.096 176.300 0.029 0.000 1.563 277 R CA -1.247 54.876 56.100 0.039 0.000 1.673 277 R CB 0.966 31.295 30.300 0.048 0.000 1.258 277 R HN -0.022 nan 8.270 nan 0.000 0.650 278 P HA -0.266 nan 4.420 nan 0.000 0.218 278 P C 0.371 177.675 177.300 0.008 0.000 1.152 278 P CA 1.423 64.531 63.100 0.014 0.000 0.857 278 P CB 0.337 32.047 31.700 0.017 0.000 0.787 279 E N -0.258 119.951 120.200 0.015 0.000 2.333 279 E HA -0.188 4.160 4.350 -0.005 0.000 0.198 279 E C 1.689 178.294 176.600 0.009 0.000 1.007 279 E CA 0.806 57.215 56.400 0.015 0.000 0.845 279 E CB -0.953 28.759 29.700 0.021 0.000 0.766 279 E HN 0.483 nan 8.360 nan 0.000 0.507 280 R N 0.827 121.327 120.500 0.000 0.000 2.317 280 R HA 0.202 4.540 4.340 -0.005 0.000 0.208 280 R C 1.600 177.852 176.300 -0.081 0.000 0.914 280 R CA 0.144 56.235 56.100 -0.015 0.000 1.060 280 R CB -0.329 29.981 30.300 0.016 0.000 1.015 280 R HN 0.192 nan 8.270 nan 0.000 0.498 281 I N 2.063 122.587 120.570 -0.076 0.000 2.208 281 I HA -0.173 3.994 4.170 -0.005 0.000 0.245 281 I C -0.615 175.461 176.117 -0.069 0.000 1.097 281 I CA 1.262 62.500 61.300 -0.103 0.000 1.363 281 I CB -1.119 36.855 38.000 -0.045 0.000 1.051 281 I HN 0.113 nan 8.210 nan 0.000 0.413 282 P HA -0.188 nan 4.420 nan 0.000 0.215 282 P C 1.512 178.817 177.300 0.008 0.000 1.157 282 P CA 1.923 65.028 63.100 0.010 0.000 0.868 282 P CB -0.014 31.701 31.700 0.025 0.000 0.788 283 A N -0.293 122.526 122.820 -0.001 0.000 1.969 283 A HA -0.078 4.240 4.320 -0.005 0.000 0.218 283 A C 2.278 179.859 177.584 -0.006 0.000 1.169 283 A CA 1.897 53.947 52.037 0.023 0.000 0.635 283 A CB -1.553 17.473 19.000 0.043 0.000 0.810 283 A HN 0.184 nan 8.150 nan 0.000 0.445 284 A N -0.881 121.839 122.820 -0.166 0.000 1.933 284 A HA -0.201 4.116 4.320 -0.005 0.000 0.218 284 A C 2.394 179.910 177.584 -0.114 0.000 1.175 284 A CA 1.656 53.438 52.037 -0.425 0.000 0.628 284 A CB -1.436 16.964 19.000 -1.000 0.000 0.814 284 A HN 0.926 nan 8.150 nan 0.000 0.444 285 C N -0.531 118.747 119.300 -0.036 0.000 2.413 285 C HA -0.121 4.336 4.460 -0.005 0.000 0.276 285 C C 2.549 177.597 174.990 0.097 0.000 1.236 285 C CA 1.868 60.932 59.018 0.076 0.000 1.735 285 C CB -1.040 26.743 27.740 0.071 0.000 2.031 285 C HN 0.666 nan 8.230 nan 0.000 0.474 286 E N 0.745 120.993 120.200 0.080 0.000 2.077 286 E HA -0.197 4.151 4.350 -0.005 0.000 0.193 286 E C 2.063 178.704 176.600 0.068 0.000 0.989 286 E CA 1.902 58.356 56.400 0.090 0.000 0.800 286 E CB -0.400 29.377 29.700 0.129 0.000 0.746 286 E HN 0.777 nan 8.360 nan 0.000 0.452 287 E N -0.173 120.093 120.200 0.110 0.000 2.106 287 E HA -0.087 4.260 4.350 -0.005 0.000 0.192 287 E C 1.900 178.544 176.600 0.074 0.000 0.984 287 E CA 0.957 57.420 56.400 0.105 0.000 0.806 287 E CB -0.233 29.600 29.700 0.221 0.000 0.750 287 E HN 0.343 nan 8.360 nan 0.000 0.458 288 L N -0.170 121.157 121.223 0.172 0.000 2.141 288 L HA -0.088 4.249 4.340 -0.005 0.000 0.209 288 L C 2.378 179.478 176.870 0.383 0.000 1.094 288 L CA 0.646 55.650 54.840 0.273 0.000 0.763 288 L CB -0.318 41.932 42.059 0.318 0.000 0.908 288 L HN 0.191 nan 8.230 nan 0.000 0.437 289 L N -0.589 120.771 121.223 0.228 0.000 2.201 289 L HA -0.162 4.175 4.340 -0.005 0.000 0.212 289 L C 2.836 179.549 176.870 -0.261 0.000 1.105 289 L CA 0.948 55.769 54.840 -0.032 0.000 0.775 289 L CB -0.353 41.454 42.059 -0.420 0.000 0.913 289 L HN 0.240 nan 8.230 nan 0.000 0.440 290 R N 0.152 120.493 120.500 -0.266 0.000 2.052 290 R HA -0.171 4.166 4.340 -0.005 0.000 0.226 290 R C 2.478 178.627 176.300 -0.252 0.000 1.145 290 R CA 1.240 57.178 56.100 -0.270 0.000 0.952 290 R CB -0.109 30.125 30.300 -0.110 0.000 0.847 290 R HN 0.041 nan 8.270 nan 0.000 0.431 291 R N 0.234 120.550 120.500 -0.308 0.000 2.105 291 R HA -0.102 4.235 4.340 -0.005 0.000 0.239 291 R C 0.499 176.285 176.300 -0.856 0.000 1.135 291 R CA 1.633 57.361 56.100 -0.619 0.000 0.967 291 R CB -0.350 29.432 30.300 -0.863 0.000 0.861 291 R HN 0.246 nan 8.270 nan 0.000 0.442 292 F N 0.435 120.242 119.950 -0.237 0.000 2.942 292 F HA 0.411 4.935 4.527 -0.005 0.000 0.324 292 F C 0.347 176.021 175.800 -0.210 0.000 1.265 292 F CA -0.533 57.269 58.000 -0.330 0.000 1.255 292 F CB 0.298 39.067 39.000 -0.385 0.000 1.048 292 F HN -0.125 nan 8.300 nan 0.000 0.512 293 S N 1.612 117.223 115.700 -0.148 0.000 2.573 293 S HA 0.295 4.762 4.470 -0.005 0.000 0.277 293 S C 0.890 175.383 174.600 -0.178 0.000 1.346 293 S CA -0.177 57.926 58.200 -0.163 0.000 1.034 293 S CB 0.541 63.604 63.200 -0.228 0.000 0.879 293 S HN 0.596 nan 8.310 nan 0.000 0.528 294 L N 1.769 122.918 121.223 -0.123 0.000 3.360 294 L HA 0.572 4.910 4.340 -0.005 0.000 0.303 294 L C -0.924 175.854 176.870 -0.154 0.000 1.218 294 L CA -0.544 54.233 54.840 -0.105 0.000 1.059 294 L CB 0.255 42.404 42.059 0.150 0.000 1.468 294 L HN 0.305 nan 8.230 nan 0.000 0.614 295 V N 1.751 121.565 119.914 -0.168 0.000 2.483 295 V HA 0.824 4.941 4.120 -0.005 0.000 0.295 295 V C 0.303 176.295 176.094 -0.171 0.000 1.035 295 V CA -0.042 62.179 62.300 -0.131 0.000 0.896 295 V CB 1.469 33.258 31.823 -0.056 0.000 0.986 295 V HN 0.318 nan 8.190 nan 0.000 0.447 296 A N 3.866 126.606 122.820 -0.133 0.000 2.855 296 A HA 0.650 4.967 4.320 -0.005 0.000 0.313 296 A C -0.502 177.120 177.584 0.062 0.000 1.173 296 A CA -0.609 51.384 52.037 -0.073 0.000 0.753 296 A CB 0.267 19.147 19.000 -0.201 0.000 1.200 296 A HN 0.873 nan 8.150 nan 0.000 0.442 297 D N 0.900 121.389 120.400 0.149 0.000 2.689 297 D HA 0.815 5.453 4.640 -0.005 0.000 0.255 297 D C 0.361 176.794 176.300 0.222 0.000 1.113 297 D CA 0.106 54.243 54.000 0.228 0.000 1.115 297 D CB 1.854 42.875 40.800 0.369 0.000 1.334 297 D HN 0.504 nan 8.370 nan 0.000 0.621 298 G N -1.027 107.881 108.800 0.179 0.000 3.255 298 G HA2 0.540 4.498 3.960 -0.005 0.000 0.161 298 G HA3 0.540 4.498 3.960 -0.005 0.000 0.161 298 G C -0.950 174.027 174.900 0.128 0.000 1.173 298 G CA -0.492 44.688 45.100 0.134 0.000 1.106 298 G HN 0.616 nan 8.290 nan 0.000 0.650 299 R N -1.790 118.770 120.500 0.100 0.000 2.762 299 R HA 0.677 5.014 4.340 -0.005 0.000 0.271 299 R C -1.928 174.465 176.300 0.153 0.000 1.038 299 R CA -0.553 55.628 56.100 0.136 0.000 0.906 299 R CB 2.022 32.450 30.300 0.213 0.000 1.259 299 R HN 0.570 nan 8.270 nan 0.000 0.457 300 I N 1.520 122.177 120.570 0.146 0.000 2.545 300 I HA 0.383 4.551 4.170 -0.005 0.000 0.292 300 I C -0.989 175.190 176.117 0.103 0.000 1.040 300 I CA -0.973 60.409 61.300 0.137 0.000 1.068 300 I CB 1.285 39.341 38.000 0.094 0.000 1.251 300 I HN 0.346 nan 8.210 nan 0.000 0.424 301 L N 6.392 127.676 121.223 0.102 0.000 2.513 301 L HA 0.109 4.446 4.340 -0.005 0.000 0.272 301 L C 1.434 178.297 176.870 -0.012 0.000 1.187 301 L CA 0.576 55.417 54.840 0.001 0.000 0.895 301 L CB 0.783 42.873 42.059 0.052 0.000 1.147 301 L HN 0.804 nan 8.230 nan 0.000 0.483 302 T N -1.901 112.604 114.554 -0.081 0.000 3.081 302 T HA 0.137 4.484 4.350 -0.005 0.000 0.250 302 T C 0.642 175.304 174.700 -0.063 0.000 1.100 302 T CA 0.302 62.360 62.100 -0.070 0.000 1.038 302 T CB 0.108 68.909 68.868 -0.112 0.000 0.962 302 T HN 0.646 nan 8.240 nan 0.000 0.516 303 S N -0.362 115.310 115.700 -0.046 0.000 2.627 303 S HA 0.352 4.819 4.470 -0.005 0.000 0.268 303 S C -2.202 172.429 174.600 0.051 0.000 1.130 303 S CA -1.153 57.044 58.200 -0.004 0.000 0.819 303 S CB 0.632 63.819 63.200 -0.022 0.000 1.100 303 S HN -0.009 nan 8.310 nan 0.000 0.465 304 D N 1.485 121.924 120.400 0.064 0.000 2.434 304 D HA 0.384 5.021 4.640 -0.005 0.000 0.252 304 D C -0.970 175.433 176.300 0.172 0.000 1.185 304 D CA 1.112 55.166 54.000 0.089 0.000 0.886 304 D CB -0.016 40.819 40.800 0.058 0.000 1.148 304 D HN 0.498 nan 8.370 nan 0.000 0.483 305 Y N 1.348 121.630 120.300 -0.031 0.000 2.470 305 Y HA 0.200 4.747 4.550 -0.004 0.000 0.341 305 Y C -0.806 175.065 175.900 -0.048 0.000 1.021 305 Y CA -1.063 56.989 58.100 -0.081 0.000 1.025 305 Y CB 1.457 39.790 38.460 -0.211 0.000 1.266 305 Y HN 0.227 nan 8.280 nan 0.000 0.448 306 E N 5.971 125.935 120.200 -0.394 0.000 2.130 306 E HA 0.216 4.563 4.350 -0.005 0.000 0.284 306 E C -1.857 174.369 176.600 -0.623 0.000 1.018 306 E CA -0.442 55.740 56.400 -0.363 0.000 0.817 306 E CB 0.558 30.143 29.700 -0.192 0.000 1.078 306 E HN 0.480 nan 8.360 nan 0.000 0.396 307 F N 4.959 124.566 119.950 -0.571 0.000 2.403 307 F HA 0.221 4.746 4.527 -0.005 0.000 0.355 307 F C -0.045 175.702 175.800 -0.089 0.000 1.119 307 F CA -0.643 57.123 58.000 -0.389 0.000 1.007 307 F CB 0.190 39.047 39.000 -0.239 0.000 1.194 307 F HN 0.635 nan 8.300 nan 0.000 0.443 308 H N 4.168 122.923 119.070 -0.526 0.000 2.677 308 H HA -0.198 4.355 4.556 -0.005 0.000 0.321 308 H C 1.444 176.606 175.328 -0.276 0.000 1.171 308 H CA 0.696 56.471 56.048 -0.454 0.000 1.139 308 H CB -0.921 28.458 29.762 -0.639 0.000 1.515 308 H HN 1.153 nan 8.280 nan 0.000 0.423 309 G N -0.782 107.939 108.800 -0.132 0.000 2.189 309 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.267 309 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.267 309 G C 0.369 175.224 174.900 -0.076 0.000 0.975 309 G CA 0.443 45.488 45.100 -0.092 0.000 0.644 309 G HN 0.459 nan 8.290 nan 0.000 0.537 310 V N 0.990 120.835 119.914 -0.115 0.000 2.394 310 V HA 0.546 4.664 4.120 -0.005 0.000 0.282 310 V C 0.490 176.485 176.094 -0.165 0.000 1.031 310 V CA -0.466 61.742 62.300 -0.153 0.000 0.881 310 V CB 1.743 33.399 31.823 -0.278 0.000 0.982 310 V HN 0.438 nan 8.190 nan 0.000 0.451 311 Q N 5.046 124.793 119.800 -0.088 0.000 2.307 311 Q HA 0.476 4.813 4.340 -0.005 0.000 0.259 311 Q C -1.250 174.775 176.000 0.042 0.000 0.998 311 Q CA 0.333 56.133 55.803 -0.006 0.000 0.923 311 Q CB 0.630 29.414 28.738 0.077 0.000 1.196 311 Q HN 0.683 nan 8.270 nan 0.000 0.416 312 L N 3.810 125.047 121.223 0.023 0.000 2.334 312 L HA 0.610 4.947 4.340 -0.005 0.000 0.276 312 L C 0.004 176.993 176.870 0.199 0.000 1.014 312 L CA -0.929 53.976 54.840 0.109 0.000 0.815 312 L CB 1.887 43.904 42.059 -0.071 0.000 1.268 312 L HN 0.484 nan 8.230 nan 0.000 0.428 313 K N 2.027 122.592 120.400 0.274 0.000 2.207 313 K HA 0.326 4.643 4.320 -0.005 0.000 0.255 313 K C -0.562 176.101 176.600 0.106 0.000 0.941 313 K CA -0.988 55.345 56.287 0.077 0.000 0.825 313 K CB 2.484 34.850 32.500 -0.225 0.000 1.119 313 K HN 0.441 nan 8.250 nan 0.000 0.430 314 K N 0.290 120.723 120.400 0.055 0.000 2.561 314 K HA -0.151 4.166 4.320 -0.005 0.000 0.280 314 K C 0.748 177.396 176.600 0.080 0.000 0.975 314 K CA 1.714 58.033 56.287 0.054 0.000 1.024 314 K CB 0.014 32.528 32.500 0.024 0.000 0.883 314 K HN 0.829 nan 8.250 nan 0.000 0.496 315 G N 2.691 111.548 108.800 0.096 0.000 2.199 315 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.254 315 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.254 315 G C -0.435 174.583 174.900 0.195 0.000 0.982 315 G CA 0.283 45.454 45.100 0.118 0.000 0.632 315 G HN 0.733 nan 8.290 nan 0.000 0.529 316 D N 1.469 122.034 120.400 0.275 0.000 2.389 316 D HA 0.473 5.111 4.640 -0.005 0.000 0.247 316 D C 0.875 177.419 176.300 0.407 0.000 1.128 316 D CA 0.371 54.646 54.000 0.458 0.000 0.884 316 D CB 0.607 41.824 40.800 0.695 0.000 1.194 316 D HN 0.502 nan 8.370 nan 0.000 0.441 317 Q N 0.993 121.032 119.800 0.398 0.000 2.260 317 Q HA 0.578 4.915 4.340 -0.005 0.000 0.242 317 Q C -0.324 175.912 176.000 0.394 0.000 0.932 317 Q CA -0.534 55.443 55.803 0.290 0.000 0.891 317 Q CB 2.209 31.049 28.738 0.170 0.000 1.222 317 Q HN 0.476 nan 8.270 nan 0.000 0.453 318 I N 2.426 123.173 120.570 0.295 0.000 2.540 318 I HA 0.243 4.410 4.170 -0.005 0.000 0.280 318 I C -1.323 174.886 176.117 0.153 0.000 1.083 318 I CA -0.572 60.915 61.300 0.312 0.000 1.080 318 I CB 0.702 38.892 38.000 0.316 0.000 1.205 318 I HN 0.557 nan 8.210 nan 0.000 0.459 319 L N 7.714 129.023 121.223 0.143 0.000 2.455 319 L HA 0.273 4.610 4.340 -0.005 0.000 0.272 319 L C -0.893 176.014 176.870 0.062 0.000 1.174 319 L CA 0.055 54.938 54.840 0.072 0.000 0.869 319 L CB 0.615 42.722 42.059 0.081 0.000 1.130 319 L HN 0.645 nan 8.230 nan 0.000 0.474 320 L N 7.282 128.507 121.223 0.004 0.000 2.488 320 L HA 0.318 4.656 4.340 -0.005 0.000 0.250 320 L C -2.165 174.738 176.870 0.055 0.000 1.280 320 L CA -1.717 53.058 54.840 -0.109 0.000 0.929 320 L CB 1.056 42.773 42.059 -0.570 0.000 1.200 320 L HN 0.454 nan 8.230 nan 0.000 0.495 321 P HA -0.054 nan 4.420 nan 0.000 0.256 321 P C 0.192 177.507 177.300 0.025 0.000 1.189 321 P CA 0.227 63.357 63.100 0.049 0.000 0.808 321 P CB 1.044 32.787 31.700 0.072 0.000 0.793 322 Q N 3.082 122.911 119.800 0.049 0.000 2.297 322 Q HA -0.166 4.171 4.340 -0.005 0.000 0.208 322 Q C 2.110 178.071 176.000 -0.065 0.000 0.981 322 Q CA 1.810 57.638 55.803 0.041 0.000 0.876 322 Q CB -0.586 28.157 28.738 0.008 0.000 0.921 322 Q HN 0.620 nan 8.270 nan 0.000 0.446 323 M N -1.929 117.568 119.600 -0.170 0.000 2.419 323 M HA -0.017 4.460 4.480 -0.005 0.000 0.264 323 M C 1.086 177.280 176.300 -0.176 0.000 1.082 323 M CA 1.327 56.484 55.300 -0.237 0.000 1.119 323 M CB 0.120 32.463 32.600 -0.428 0.000 1.398 323 M HN 0.135 nan 8.290 nan 0.000 0.453 324 L N -0.124 121.030 121.223 -0.115 0.000 2.131 324 L HA -0.030 4.307 4.340 -0.005 0.000 0.206 324 L C 2.539 179.372 176.870 -0.061 0.000 1.087 324 L CA 0.736 55.533 54.840 -0.072 0.000 0.767 324 L CB -0.726 41.315 42.059 -0.031 0.000 0.917 324 L HN 0.374 nan 8.230 nan 0.000 0.441 325 S N 0.608 116.282 115.700 -0.044 0.000 2.372 325 S HA -0.215 4.252 4.470 -0.005 0.000 0.227 325 S C 1.967 176.547 174.600 -0.032 0.000 1.044 325 S CA 1.642 59.818 58.200 -0.039 0.000 1.050 325 S CB -0.792 62.388 63.200 -0.034 0.000 0.901 325 S HN 0.620 nan 8.310 nan 0.000 0.447 326 G N 0.697 109.486 108.800 -0.019 0.000 2.484 326 G HA2 0.005 3.962 3.960 -0.005 0.000 0.218 326 G HA3 0.005 3.962 3.960 -0.005 0.000 0.218 326 G C 1.181 176.043 174.900 -0.064 0.000 1.130 326 G CA 0.317 45.410 45.100 -0.012 0.000 0.784 326 G HN 0.470 nan 8.290 nan 0.000 0.543 327 L N 0.081 121.251 121.223 -0.088 0.000 2.446 327 L HA 0.186 4.523 4.340 -0.005 0.000 0.219 327 L C 0.701 177.528 176.870 -0.072 0.000 1.116 327 L CA -0.275 54.504 54.840 -0.101 0.000 0.844 327 L CB -0.009 41.980 42.059 -0.116 0.000 0.970 327 L HN -0.020 nan 8.230 nan 0.000 0.457 328 D N 1.585 121.950 120.400 -0.060 0.000 2.412 328 D HA -0.079 4.559 4.640 -0.005 0.000 0.257 328 D C 1.153 177.427 176.300 -0.044 0.000 1.217 328 D CA 0.179 54.148 54.000 -0.052 0.000 0.897 328 D CB 1.009 41.779 40.800 -0.050 0.000 1.132 328 D HN 0.380 nan 8.370 nan 0.000 0.493 329 E N 3.048 123.223 120.200 -0.041 0.000 2.209 329 E HA -0.215 4.132 4.350 -0.005 0.000 0.196 329 E C 1.213 177.796 176.600 -0.027 0.000 0.993 329 E CA 0.860 57.240 56.400 -0.033 0.000 0.819 329 E CB -0.122 29.559 29.700 -0.032 0.000 0.745 329 E HN 0.395 nan 8.360 nan 0.000 0.477 330 R N 0.473 120.955 120.500 -0.030 0.000 2.328 330 R HA 0.085 4.422 4.340 -0.005 0.000 0.200 330 R C 1.386 177.672 176.300 -0.023 0.000 0.983 330 R CA 0.612 56.696 56.100 -0.026 0.000 1.062 330 R CB 0.114 30.397 30.300 -0.029 0.000 0.956 330 R HN 0.303 nan 8.270 nan 0.000 0.479 331 E N -0.636 119.550 120.200 -0.024 0.000 2.414 331 E HA 0.151 4.498 4.350 -0.005 0.000 0.208 331 E C -0.399 176.193 176.600 -0.013 0.000 0.820 331 E CA 0.099 56.487 56.400 -0.021 0.000 1.143 331 E CB 0.771 30.455 29.700 -0.027 0.000 1.150 331 E HN 0.158 nan 8.360 nan 0.000 0.540 332 N N 0.077 118.768 118.700 -0.015 0.000 2.533 332 N HA 0.207 4.944 4.740 -0.005 0.000 0.289 332 N C 0.084 175.589 175.510 -0.008 0.000 1.103 332 N CA 0.164 53.209 53.050 -0.008 0.000 0.877 332 N CB 1.884 40.364 38.487 -0.013 0.000 1.419 332 N HN -0.018 nan 8.380 nan 0.000 0.517 333 A N 1.269 124.089 122.820 0.001 0.000 1.909 333 A HA -0.206 4.111 4.320 -0.005 0.000 0.221 333 A C 0.986 178.571 177.584 0.003 0.000 1.223 333 A CA 1.535 53.574 52.037 0.002 0.000 0.658 333 A CB -0.280 18.726 19.000 0.010 0.000 0.831 333 A HN 0.670 nan 8.150 nan 0.000 0.462 334 C N 0.070 119.381 119.300 0.018 0.000 3.075 334 C HA 0.345 4.802 4.460 -0.005 0.000 0.262 334 C C -0.823 174.182 174.990 0.025 0.000 1.371 334 C CA -0.707 58.326 59.018 0.025 0.000 1.594 334 C CB 0.225 27.995 27.740 0.050 0.000 1.849 334 C HN 0.553 nan 8.230 nan 0.000 0.475 335 P HA -0.244 nan 4.420 nan 0.000 0.224 335 P C 1.251 178.499 177.300 -0.086 0.000 1.153 335 P CA 2.067 65.135 63.100 -0.053 0.000 0.947 335 P CB 0.015 31.680 31.700 -0.058 0.000 0.790 336 M N -2.261 117.301 119.600 -0.063 0.000 2.618 336 M HA 0.058 4.535 4.480 -0.005 0.000 0.240 336 M C 0.838 177.113 176.300 -0.041 0.000 1.123 336 M CA 0.068 55.311 55.300 -0.095 0.000 1.060 336 M CB -2.104 30.458 32.600 -0.062 0.000 1.535 336 M HN 0.061 nan 8.290 nan 0.000 0.507 337 H N 0.312 119.316 119.070 -0.110 0.000 2.527 337 H HA 0.435 4.988 4.556 -0.004 0.000 0.321 337 H C -1.014 174.236 175.328 -0.130 0.000 1.087 337 H CA -0.632 55.370 56.048 -0.078 0.000 1.337 337 H CB 0.984 30.727 29.762 -0.033 0.000 1.440 337 H HN -0.148 nan 8.280 nan 0.000 0.490 338 V N 5.897 125.479 119.914 -0.553 0.000 2.353 338 V HA 0.119 4.236 4.120 -0.005 0.000 0.264 338 V C -0.069 175.599 176.094 -0.710 0.000 1.049 338 V CA -0.412 61.511 62.300 -0.628 0.000 0.896 338 V CB 0.468 31.782 31.823 -0.848 0.000 1.025 338 V HN 0.788 nan 8.190 nan 0.000 0.475 339 D N 4.226 124.349 120.400 -0.461 0.000 2.454 339 D HA 0.351 4.988 4.640 -0.005 0.000 0.247 339 D C 0.602 176.895 176.300 -0.011 0.000 1.129 339 D CA -0.608 53.235 54.000 -0.263 0.000 0.877 339 D CB 0.919 41.648 40.800 -0.118 0.000 1.082 339 D HN 0.209 nan 8.370 nan 0.000 0.537 340 F N 1.404 121.397 119.950 0.071 0.000 2.307 340 F HA -0.070 4.455 4.527 -0.004 0.000 0.301 340 F C 2.198 178.031 175.800 0.056 0.000 1.076 340 F CA 0.578 58.622 58.000 0.073 0.000 1.383 340 F CB -0.585 38.485 39.000 0.116 0.000 1.055 340 F HN 0.303 nan 8.300 nan 0.000 0.526 341 S N -0.825 115.004 115.700 0.215 0.000 2.597 341 S HA 0.070 4.537 4.470 -0.005 0.000 0.224 341 S C 0.837 175.497 174.600 0.101 0.000 0.955 341 S CA -0.483 57.801 58.200 0.140 0.000 0.933 341 S CB -0.370 62.897 63.200 0.111 0.000 0.788 341 S HN 0.161 nan 8.310 nan 0.000 0.488 342 R N 1.679 122.238 120.500 0.098 0.000 2.473 342 R HA -0.009 4.328 4.340 -0.005 0.000 0.315 342 R C 0.776 177.117 176.300 0.069 0.000 0.972 342 R CA 0.179 56.322 56.100 0.072 0.000 1.047 342 R CB 0.286 30.622 30.300 0.060 0.000 0.932 342 R HN 0.244 nan 8.270 nan 0.000 0.411 343 Q N 2.348 122.182 119.800 0.057 0.000 2.167 343 Q HA -0.072 4.266 4.340 -0.005 0.000 0.202 343 Q C 0.334 176.362 176.000 0.046 0.000 0.970 343 Q CA 1.359 57.192 55.803 0.050 0.000 0.855 343 Q CB 0.219 28.982 28.738 0.041 0.000 0.911 343 Q HN 0.255 nan 8.270 nan 0.000 0.438 344 K N 0.816 121.242 120.400 0.043 0.000 2.920 344 K HA 0.199 4.516 4.320 -0.005 0.000 0.175 344 K C -1.446 175.180 176.600 0.043 0.000 1.099 344 K CA -0.348 55.962 56.287 0.038 0.000 0.939 344 K CB 1.111 33.627 32.500 0.027 0.000 1.148 344 K HN -0.074 nan 8.250 nan 0.000 0.613 345 V N 2.271 122.222 119.914 0.063 0.000 2.416 345 V HA -0.025 4.092 4.120 -0.005 0.000 0.267 345 V C 0.764 176.912 176.094 0.091 0.000 1.007 345 V CA 0.289 62.641 62.300 0.087 0.000 1.102 345 V CB 0.194 32.090 31.823 0.121 0.000 1.035 345 V HN 0.474 nan 8.190 nan 0.000 0.473 346 S N 5.258 120.993 115.700 0.058 0.000 2.508 346 S HA 0.753 5.220 4.470 -0.005 0.000 0.284 346 S C -0.549 174.088 174.600 0.061 0.000 1.192 346 S CA -0.388 57.815 58.200 0.005 0.000 1.070 346 S CB 0.659 63.854 63.200 -0.008 0.000 1.004 346 S HN 1.153 nan 8.310 nan 0.000 0.493 347 H N -0.339 118.721 119.070 -0.017 0.000 2.894 347 H HA 0.415 4.968 4.556 -0.005 0.000 0.282 347 H C -0.626 174.690 175.328 -0.020 0.000 1.448 347 H CA -0.275 55.748 56.048 -0.041 0.000 1.158 347 H CB 0.471 30.195 29.762 -0.064 0.000 1.818 347 H HN 0.402 nan 8.280 nan 0.000 0.493 348 T N -2.667 111.994 114.554 0.178 0.000 3.442 348 T HA 0.181 4.528 4.350 -0.005 0.000 0.295 348 T C 0.474 175.275 174.700 0.169 0.000 1.007 348 T CA 0.166 62.349 62.100 0.138 0.000 0.962 348 T CB -0.425 68.483 68.868 0.067 0.000 1.187 348 T HN 0.625 nan 8.240 nan 0.000 0.490 349 T N 1.420 116.142 114.554 0.280 0.000 2.737 349 T HA -0.022 4.325 4.350 -0.005 0.000 0.269 349 T C 0.506 175.033 174.700 -0.288 0.000 1.040 349 T CA 1.363 63.343 62.100 -0.200 0.000 1.142 349 T CB -0.419 68.041 68.868 -0.680 0.000 0.861 349 T HN 0.498 nan 8.240 nan 0.000 0.456 350 F N 1.176 121.179 119.950 0.088 0.000 2.639 350 F HA 0.490 5.015 4.527 -0.004 0.000 0.300 350 F C 1.576 177.369 175.800 -0.013 0.000 1.109 350 F CA -0.259 57.748 58.000 0.011 0.000 1.335 350 F CB -0.342 38.655 39.000 -0.005 0.000 1.014 350 F HN 0.325 nan 8.300 nan 0.000 0.537 351 G N -0.014 108.845 108.800 0.099 0.000 2.610 351 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.304 351 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.304 351 G C -1.547 173.384 174.900 0.051 0.000 1.309 351 G CA -0.765 44.309 45.100 -0.043 0.000 0.906 351 G HN 0.493 nan 8.290 nan 0.000 0.521 352 H N -1.112 117.832 119.070 -0.209 0.000 3.079 352 H HA 0.683 5.236 4.556 -0.004 0.000 0.356 352 H C 0.565 175.889 175.328 -0.007 0.000 1.221 352 H CA 1.861 57.883 56.048 -0.044 0.000 1.185 352 H CB 1.355 31.164 29.762 0.078 0.000 1.882 352 H HN 2.638 nan 8.280 nan 0.000 0.543 353 G N 0.962 109.567 108.800 -0.325 0.000 2.508 353 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.220 353 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.220 353 G C 1.058 175.927 174.900 -0.051 0.000 1.287 353 G CA 0.530 45.574 45.100 -0.094 0.000 0.916 353 G HN 1.352 nan 8.290 nan 0.000 0.574 354 S N -0.839 114.860 115.700 -0.001 0.000 2.515 354 S HA 0.001 4.468 4.470 -0.005 0.000 0.231 354 S C 1.290 175.752 174.600 -0.230 0.000 0.987 354 S CA 1.755 59.877 58.200 -0.130 0.000 0.936 354 S CB -0.214 62.852 63.200 -0.224 0.000 0.766 354 S HN 0.726 nan 8.310 nan 0.000 0.528 355 H N 0.335 119.385 119.070 -0.033 0.000 2.505 355 H HA 0.353 4.907 4.556 -0.005 0.000 0.289 355 H C 0.016 175.319 175.328 -0.042 0.000 1.052 355 H CA -0.613 55.414 56.048 -0.035 0.000 1.156 355 H CB -0.057 29.682 29.762 -0.037 0.000 1.507 355 H HN 0.291 nan 8.280 nan 0.000 0.548 356 L N 1.724 122.963 121.223 0.027 0.000 2.615 356 L HA -0.122 4.215 4.340 -0.005 0.000 0.284 356 L C 0.590 177.472 176.870 0.019 0.000 1.237 356 L CA 0.326 55.176 54.840 0.016 0.000 0.905 356 L CB -0.104 41.945 42.059 -0.016 0.000 1.149 356 L HN 0.332 nan 8.230 nan 0.000 0.499 357 C N 6.162 125.481 119.300 0.032 0.000 2.419 357 C HA -0.019 4.439 4.460 -0.005 0.000 0.398 357 C C 1.870 176.788 174.990 -0.120 0.000 1.498 357 C CA -0.244 58.769 59.018 -0.008 0.000 1.494 357 C CB -1.275 26.492 27.740 0.044 0.000 2.485 357 C HN 0.834 nan 8.230 nan 0.000 0.608 358 L N 5.093 126.287 121.223 -0.049 0.000 2.509 358 L HA 0.189 4.527 4.340 -0.005 0.000 0.222 358 L C 2.314 179.146 176.870 -0.063 0.000 1.123 358 L CA 1.070 55.890 54.840 -0.034 0.000 0.856 358 L CB -0.287 41.793 42.059 0.034 0.000 0.985 358 L HN 0.961 nan 8.230 nan 0.000 0.456 359 G N -0.559 108.176 108.800 -0.108 0.000 2.986 359 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.213 359 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.213 359 G C 1.383 176.125 174.900 -0.263 0.000 1.156 359 G CA 0.087 45.128 45.100 -0.099 0.000 0.763 359 G HN 0.496 nan 8.290 nan 0.000 0.547 360 Q N 0.241 119.685 119.800 -0.592 0.000 2.217 360 Q HA -0.255 4.083 4.340 -0.005 0.000 0.209 360 Q C 1.852 177.434 176.000 -0.697 0.000 0.988 360 Q CA 1.674 56.829 55.803 -1.080 0.000 0.878 360 Q CB -0.706 26.888 28.738 -1.907 0.000 0.909 360 Q HN 0.502 nan 8.270 nan 0.000 0.424 361 H N 0.420 119.332 119.070 -0.264 0.000 2.357 361 H HA -0.061 4.493 4.556 -0.004 0.000 0.301 361 H C 2.211 177.491 175.328 -0.079 0.000 1.082 361 H CA 1.426 57.389 56.048 -0.142 0.000 1.342 361 H CB -0.216 29.487 29.762 -0.097 0.000 1.389 361 H HN 0.292 nan 8.280 nan 0.000 0.511 362 L N 1.354 122.593 121.223 0.026 0.000 2.093 362 L HA 0.014 4.351 4.340 -0.005 0.000 0.208 362 L C 2.507 179.387 176.870 0.016 0.000 1.085 362 L CA 1.666 56.523 54.840 0.028 0.000 0.755 362 L CB -0.877 41.198 42.059 0.027 0.000 0.904 362 L HN 0.154 nan 8.230 nan 0.000 0.435 363 A N -0.085 122.722 122.820 -0.022 0.000 1.865 363 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 363 A C 2.457 180.072 177.584 0.051 0.000 1.191 363 A CA 1.921 53.972 52.037 0.023 0.000 0.623 363 A CB -0.597 18.436 19.000 0.055 0.000 0.826 363 A HN 0.500 nan 8.150 nan 0.000 0.444 364 R N -1.129 119.385 120.500 0.023 0.000 2.091 364 R HA -0.107 4.231 4.340 -0.005 0.000 0.238 364 R C 2.369 178.725 176.300 0.092 0.000 1.136 364 R CA 1.342 57.478 56.100 0.060 0.000 0.959 364 R CB -0.280 30.048 30.300 0.047 0.000 0.856 364 R HN 0.325 nan 8.270 nan 0.000 0.437 365 R N 0.994 121.548 120.500 0.090 0.000 2.096 365 R HA -0.115 4.223 4.340 -0.005 0.000 0.235 365 R C 1.948 178.354 176.300 0.177 0.000 1.127 365 R CA 1.366 57.534 56.100 0.113 0.000 0.968 365 R CB -0.468 29.889 30.300 0.095 0.000 0.861 365 R HN 0.461 nan 8.270 nan 0.000 0.440 366 E N 0.169 120.487 120.200 0.197 0.000 2.072 366 E HA -0.071 4.276 4.350 -0.005 0.000 0.191 366 E C 2.086 178.939 176.600 0.422 0.000 0.985 366 E CA 0.900 57.518 56.400 0.363 0.000 0.801 366 E CB -0.108 29.724 29.700 0.220 0.000 0.750 366 E HN 0.258 nan 8.360 nan 0.000 0.452 367 I N 0.920 121.660 120.570 0.283 0.000 2.163 367 I HA -0.258 3.909 4.170 -0.005 0.000 0.240 367 I C 2.351 178.594 176.117 0.210 0.000 1.081 367 I CA 1.020 62.490 61.300 0.284 0.000 1.353 367 I CB -0.234 37.907 38.000 0.235 0.000 1.054 367 I HN 0.092 nan 8.210 nan 0.000 0.407 368 I N 0.173 120.838 120.570 0.158 0.000 2.208 368 I HA -0.260 3.908 4.170 -0.005 0.000 0.245 368 I C 2.552 178.729 176.117 0.100 0.000 1.097 368 I CA 1.221 62.586 61.300 0.107 0.000 1.363 368 I CB -0.396 37.655 38.000 0.084 0.000 1.051 368 I HN 0.047 nan 8.210 nan 0.000 0.413 369 V N 0.472 120.468 119.914 0.136 0.000 2.343 369 V HA -0.280 3.837 4.120 -0.005 0.000 0.247 369 V C 2.515 178.642 176.094 0.055 0.000 1.051 369 V CA 2.429 64.792 62.300 0.106 0.000 1.036 369 V CB -0.895 31.036 31.823 0.180 0.000 0.654 369 V HN 0.464 nan 8.190 nan 0.000 0.451 370 T N 0.579 115.179 114.554 0.077 0.000 2.652 370 T HA -0.169 4.179 4.350 -0.005 0.000 0.267 370 T C 1.876 176.579 174.700 0.006 0.000 1.039 370 T CA 1.753 63.855 62.100 0.003 0.000 1.153 370 T CB -0.328 68.589 68.868 0.080 0.000 0.863 370 T HN 0.298 nan 8.240 nan 0.000 0.428 371 L N 0.679 121.922 121.223 0.034 0.000 2.012 371 L HA -0.138 4.199 4.340 -0.005 0.000 0.210 371 L C 2.745 179.638 176.870 0.039 0.000 1.073 371 L CA 1.596 56.453 54.840 0.028 0.000 0.748 371 L CB -0.588 41.488 42.059 0.027 0.000 0.891 371 L HN 0.241 nan 8.230 nan 0.000 0.431 372 K N -0.041 120.376 120.400 0.027 0.000 2.057 372 K HA -0.163 4.155 4.320 -0.005 0.000 0.206 372 K C 1.922 178.518 176.600 -0.006 0.000 1.050 372 K CA 1.184 57.479 56.287 0.013 0.000 0.935 372 K CB 0.183 32.691 32.500 0.012 0.000 0.715 372 K HN 0.196 nan 8.250 nan 0.000 0.439 373 E N -0.330 119.861 120.200 -0.016 0.000 2.299 373 E HA -0.142 4.205 4.350 -0.005 0.000 0.193 373 E C 1.513 178.067 176.600 -0.078 0.000 0.998 373 E CA 0.418 56.783 56.400 -0.058 0.000 0.851 373 E CB -0.087 29.566 29.700 -0.080 0.000 0.795 373 E HN 0.506 nan 8.360 nan 0.000 0.492 374 W N 1.175 122.330 121.300 -0.241 0.000 2.488 374 W HA 0.009 4.666 4.660 -0.005 0.000 0.304 374 W C 1.659 177.982 176.519 -0.327 0.000 1.175 374 W CA 0.565 57.697 57.345 -0.355 0.000 1.365 374 W CB -0.311 28.877 29.460 -0.454 0.000 1.131 374 W HN -0.025 nan 8.180 nan 0.000 0.520 375 L N 0.673 121.944 121.223 0.079 0.000 2.127 375 L HA -0.230 4.108 4.340 -0.005 0.000 0.211 375 L C 2.230 179.060 176.870 -0.067 0.000 1.089 375 L CA 1.688 56.551 54.840 0.040 0.000 0.757 375 L CB -1.247 40.868 42.059 0.095 0.000 0.899 375 L HN -0.113 nan 8.230 nan 0.000 0.434 376 T N -0.765 113.736 114.554 -0.089 0.000 2.995 376 T HA -0.062 4.286 4.350 -0.005 0.000 0.269 376 T C 1.949 176.556 174.700 -0.155 0.000 1.091 376 T CA 0.998 63.043 62.100 -0.092 0.000 1.128 376 T CB 0.021 68.850 68.868 -0.066 0.000 0.891 376 T HN 0.394 nan 8.240 nan 0.000 0.492 377 R N -0.057 120.276 120.500 -0.278 0.000 2.164 377 R HA 0.358 4.696 4.340 -0.005 0.000 0.198 377 R C 0.432 176.447 176.300 -0.475 0.000 1.028 377 R CA 0.492 56.382 56.100 -0.351 0.000 1.083 377 R CB 0.542 30.592 30.300 -0.418 0.000 1.026 377 R HN 0.283 nan 8.270 nan 0.000 0.514 378 I N 3.267 123.405 120.570 -0.721 0.000 2.750 378 I HA 0.184 4.351 4.170 -0.005 0.000 0.279 378 I C -1.901 173.922 176.117 -0.491 0.000 1.206 378 I CA -1.668 59.134 61.300 -0.830 0.000 1.101 378 I CB 2.056 39.065 38.000 -1.651 0.000 1.431 378 I HN -0.101 nan 8.210 nan 0.000 0.551 379 P HA -0.060 nan 4.420 nan 0.000 0.222 379 P C 0.190 177.640 177.300 0.250 0.000 1.153 379 P CA 1.065 64.203 63.100 0.063 0.000 0.798 379 P CB 0.476 32.194 31.700 0.029 0.000 0.796 380 D N 0.113 120.640 120.400 0.211 0.000 2.381 380 D HA 0.428 5.065 4.640 -0.005 0.000 0.235 380 D C -0.560 176.032 176.300 0.487 0.000 1.068 380 D CA -0.614 53.557 54.000 0.285 0.000 0.832 380 D CB 0.356 41.256 40.800 0.166 0.000 1.101 380 D HN 0.051 nan 8.370 nan 0.000 0.515 381 F N 0.270 120.289 119.950 0.114 0.000 2.773 381 F HA 0.689 5.213 4.527 -0.004 0.000 0.314 381 F C -1.083 174.799 175.800 0.137 0.000 1.160 381 F CA -1.010 57.116 58.000 0.210 0.000 0.920 381 F CB 0.954 40.112 39.000 0.263 0.000 1.323 381 F HN 0.206 nan 8.300 nan 0.000 0.457 382 S N 0.652 116.453 115.700 0.169 0.000 2.661 382 S HA 0.611 5.078 4.470 -0.005 0.000 0.268 382 S C -1.517 173.120 174.600 0.062 0.000 1.162 382 S CA -1.127 57.054 58.200 -0.031 0.000 0.817 382 S CB 1.342 64.531 63.200 -0.019 0.000 1.141 382 S HN 0.756 nan 8.310 nan 0.000 0.477 383 I N 2.067 122.634 120.570 -0.005 0.000 2.648 383 I HA 0.341 4.508 4.170 -0.005 0.000 0.284 383 I C 1.409 177.554 176.117 0.046 0.000 1.153 383 I CA -0.010 61.304 61.300 0.024 0.000 1.426 383 I CB -0.120 37.875 38.000 -0.008 0.000 1.381 383 I HN 1.001 nan 8.210 nan 0.000 0.571 384 A N 8.923 131.780 122.820 0.062 0.000 2.536 384 A HA 0.207 4.524 4.320 -0.005 0.000 0.234 384 A C -2.028 175.572 177.584 0.027 0.000 1.076 384 A CA -0.679 51.386 52.037 0.046 0.000 0.769 384 A CB -0.994 18.034 19.000 0.046 0.000 1.020 384 A HN 0.569 nan 8.150 nan 0.000 0.508 385 P HA 0.203 nan 4.420 nan 0.000 0.258 385 P C 0.928 178.234 177.300 0.010 0.000 1.187 385 P CA 1.946 65.053 63.100 0.011 0.000 0.767 385 P CB 0.216 31.919 31.700 0.005 0.000 0.770 386 G N 2.741 111.545 108.800 0.008 0.000 2.187 386 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.261 386 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.261 386 G C 0.436 175.341 174.900 0.010 0.000 1.000 386 G CA 0.068 45.172 45.100 0.007 0.000 0.718 386 G HN 0.841 nan 8.290 nan 0.000 0.519 387 A N -0.787 122.041 122.820 0.014 0.000 2.327 387 A HA 0.769 5.086 4.320 -0.005 0.000 0.283 387 A C 0.224 177.817 177.584 0.015 0.000 1.127 387 A CA -0.024 52.024 52.037 0.018 0.000 0.810 387 A CB 0.691 19.708 19.000 0.028 0.000 1.066 387 A HN 0.446 nan 8.150 nan 0.000 0.492 388 Q N 1.485 121.294 119.800 0.015 0.000 2.348 388 Q HA 0.406 4.743 4.340 -0.005 0.000 0.265 388 Q C -0.778 175.233 176.000 0.017 0.000 0.998 388 Q CA -0.397 55.412 55.803 0.010 0.000 0.831 388 Q CB 1.626 30.368 28.738 0.006 0.000 1.251 388 Q HN 0.652 nan 8.270 nan 0.000 0.456 389 I N 3.179 123.758 120.570 0.014 0.000 2.421 389 I HA 0.040 4.207 4.170 -0.005 0.000 0.291 389 I C 0.150 176.280 176.117 0.022 0.000 1.089 389 I CA 0.036 61.357 61.300 0.035 0.000 1.354 389 I CB 0.499 38.530 38.000 0.051 0.000 1.413 389 I HN 0.627 nan 8.210 nan 0.000 0.513 390 Q N 6.979 126.822 119.800 0.071 0.000 2.274 390 Q HA 0.267 4.604 4.340 -0.005 0.000 0.256 390 Q C -0.787 175.348 176.000 0.225 0.000 0.927 390 Q CA -0.092 55.767 55.803 0.092 0.000 0.939 390 Q CB 0.781 29.565 28.738 0.077 0.000 1.201 390 Q HN 0.559 nan 8.270 nan 0.000 0.426 391 H N 2.121 121.265 119.070 0.122 0.000 2.508 391 H HA 0.511 5.065 4.556 -0.004 0.000 0.344 391 H C -0.520 174.892 175.328 0.139 0.000 1.192 391 H CA -1.096 55.053 56.048 0.169 0.000 1.290 391 H CB 1.207 31.146 29.762 0.295 0.000 1.571 391 H HN 0.290 nan 8.280 nan 0.000 0.555 392 K N 1.097 121.649 120.400 0.253 0.000 2.397 392 K HA 0.277 4.595 4.320 -0.005 0.000 0.253 392 K C -0.819 175.906 176.600 0.209 0.000 0.932 392 K CA -0.472 55.920 56.287 0.175 0.000 0.795 392 K CB 2.589 35.145 32.500 0.094 0.000 1.159 392 K HN 0.457 nan 8.250 nan 0.000 0.424 393 S N 0.618 116.446 115.700 0.214 0.000 2.651 393 S HA 0.900 5.367 4.470 -0.005 0.000 0.291 393 S C -0.124 174.593 174.600 0.194 0.000 1.141 393 S CA 0.115 58.475 58.200 0.267 0.000 1.027 393 S CB 1.205 64.591 63.200 0.309 0.000 1.043 393 S HN 0.835 nan 8.310 nan 0.000 0.530 394 G N 1.833 110.727 108.800 0.157 0.000 2.360 394 G HA2 0.178 4.136 3.960 -0.005 0.000 0.276 394 G HA3 0.178 4.136 3.960 -0.005 0.000 0.276 394 G C 0.258 175.108 174.900 -0.083 0.000 1.256 394 G CA -0.385 44.704 45.100 -0.018 0.000 0.890 394 G HN 0.613 nan 8.290 nan 0.000 0.486 395 I N -0.133 120.360 120.570 -0.128 0.000 2.454 395 I HA 0.014 4.182 4.170 -0.005 0.000 0.254 395 I C 0.274 176.319 176.117 -0.120 0.000 1.156 395 I CA 1.194 62.387 61.300 -0.178 0.000 1.433 395 I CB -0.067 37.711 38.000 -0.370 0.000 1.082 395 I HN 0.044 nan 8.210 nan 0.000 0.432 396 V N 0.486 120.356 119.914 -0.073 0.000 2.488 396 V HA 0.224 4.342 4.120 -0.005 0.000 0.293 396 V C -0.166 175.934 176.094 0.009 0.000 1.027 396 V CA -0.701 61.574 62.300 -0.041 0.000 0.862 396 V CB 1.455 33.257 31.823 -0.035 0.000 1.008 396 V HN 0.038 nan 8.190 nan 0.000 0.428 397 S N 2.709 118.435 115.700 0.043 0.000 2.592 397 S HA 0.807 5.275 4.470 -0.005 0.000 0.271 397 S C 0.573 175.247 174.600 0.122 0.000 1.326 397 S CA 0.164 58.447 58.200 0.138 0.000 1.024 397 S CB 1.687 65.005 63.200 0.197 0.000 0.921 397 S HN 1.120 nan 8.310 nan 0.000 0.527 398 G N -0.194 108.607 108.800 0.002 0.000 2.827 398 G HA2 0.596 4.553 3.960 -0.005 0.000 0.296 398 G HA3 0.596 4.553 3.960 -0.005 0.000 0.296 398 G C -1.728 172.887 174.900 -0.475 0.000 1.362 398 G CA -0.565 44.330 45.100 -0.341 0.000 0.809 398 G HN 0.612 nan 8.290 nan 0.000 0.522 399 V N 0.959 120.575 119.914 -0.496 0.000 2.378 399 V HA 0.283 4.400 4.120 -0.005 0.000 0.288 399 V C 1.253 177.300 176.094 -0.078 0.000 1.016 399 V CA -0.294 61.842 62.300 -0.272 0.000 0.840 399 V CB 1.198 32.818 31.823 -0.340 0.000 0.994 399 V HN 0.947 nan 8.190 nan 0.000 0.431 400 Q N 3.616 123.431 119.800 0.024 0.000 2.135 400 Q HA -0.038 4.299 4.340 -0.005 0.000 0.204 400 Q C 0.621 176.640 176.000 0.032 0.000 0.981 400 Q CA 1.685 57.507 55.803 0.033 0.000 0.856 400 Q CB 0.261 29.035 28.738 0.061 0.000 0.902 400 Q HN 0.941 nan 8.270 nan 0.000 0.425 401 A N -0.130 122.719 122.820 0.049 0.000 2.565 401 A HA 0.487 4.804 4.320 -0.005 0.000 0.298 401 A C -1.966 175.665 177.584 0.079 0.000 1.062 401 A CA -0.662 51.410 52.037 0.059 0.000 0.723 401 A CB 1.438 20.473 19.000 0.057 0.000 1.282 401 A HN 0.168 nan 8.150 nan 0.000 0.400 402 L N 3.772 125.058 121.223 0.105 0.000 2.470 402 L HA 0.528 4.865 4.340 -0.005 0.000 0.253 402 L C -2.664 174.301 176.870 0.158 0.000 1.163 402 L CA -1.694 53.219 54.840 0.121 0.000 0.932 402 L CB 1.608 43.746 42.059 0.133 0.000 1.213 402 L HN 0.448 nan 8.230 nan 0.000 0.485 403 P HA 0.316 nan 4.420 nan 0.000 0.287 403 P C -0.976 176.422 177.300 0.164 0.000 1.281 403 P CA -0.102 63.083 63.100 0.142 0.000 0.781 403 P CB 1.480 33.235 31.700 0.092 0.000 0.903 404 L N 3.339 124.712 121.223 0.250 0.000 2.301 404 L HA 0.782 5.119 4.340 -0.005 0.000 0.264 404 L C 0.352 177.404 176.870 0.302 0.000 1.016 404 L CA -1.253 53.791 54.840 0.340 0.000 0.821 404 L CB 2.135 44.527 42.059 0.556 0.000 1.346 404 L HN 0.228 nan 8.230 nan 0.000 0.429 405 V N -1.867 118.254 119.914 0.344 0.000 3.087 405 V HA 0.807 4.924 4.120 -0.005 0.000 0.306 405 V C -1.928 174.404 176.094 0.397 0.000 1.187 405 V CA -0.609 61.763 62.300 0.121 0.000 0.999 405 V CB 1.750 33.581 31.823 0.013 0.000 1.049 405 V HN 0.975 nan 8.190 nan 0.000 0.431 406 W N 0.719 122.095 121.300 0.127 0.000 3.153 406 W HA 0.749 5.406 4.660 -0.004 0.000 0.316 406 W C -1.738 174.818 176.519 0.061 0.000 1.255 406 W CA -0.735 56.680 57.345 0.117 0.000 1.192 406 W CB 0.909 30.456 29.460 0.144 0.000 1.400 406 W HN 0.728 nan 8.180 nan 0.000 0.568 407 D N 2.464 123.022 120.400 0.264 0.000 2.316 407 D HA 0.359 4.996 4.640 -0.005 0.000 0.245 407 D C -1.428 175.006 176.300 0.223 0.000 1.171 407 D CA -2.268 51.817 54.000 0.142 0.000 0.856 407 D CB 1.880 42.747 40.800 0.112 0.000 1.090 407 D HN 0.063 nan 8.370 nan 0.000 0.476 408 P HA -0.167 nan 4.420 nan 0.000 0.217 408 P C 0.834 178.206 177.300 0.120 0.000 1.148 408 P CA 1.441 64.647 63.100 0.177 0.000 0.834 408 P CB 0.161 31.907 31.700 0.077 0.000 0.783 409 A N -0.853 122.018 122.820 0.084 0.000 2.172 409 A HA -0.110 4.207 4.320 -0.005 0.000 0.216 409 A C 1.924 179.542 177.584 0.056 0.000 1.154 409 A CA 1.916 53.987 52.037 0.057 0.000 0.701 409 A CB -1.486 17.540 19.000 0.042 0.000 0.789 409 A HN 0.355 nan 8.150 nan 0.000 0.465 410 T N -2.965 111.637 114.554 0.080 0.000 3.069 410 T HA 0.185 4.532 4.350 -0.005 0.000 0.252 410 T C 0.697 175.412 174.700 0.025 0.000 1.053 410 T CA 0.558 62.694 62.100 0.061 0.000 0.964 410 T CB -0.593 68.327 68.868 0.087 0.000 1.005 410 T HN 0.400 nan 8.240 nan 0.000 0.532 411 T N 0.679 115.245 114.554 0.019 0.000 2.927 411 T HA 0.628 4.975 4.350 -0.005 0.000 0.281 411 T C -0.681 173.987 174.700 -0.053 0.000 0.998 411 T CA -1.065 60.996 62.100 -0.064 0.000 1.019 411 T CB 1.737 70.554 68.868 -0.084 0.000 1.061 411 T HN 0.551 nan 8.240 nan 0.000 0.518 412 K N -0.409 119.935 120.400 -0.093 0.000 2.535 412 K HA 0.674 4.991 4.320 -0.005 0.000 0.250 412 K C -0.972 175.584 176.600 -0.073 0.000 0.948 412 K CA -1.106 55.144 56.287 -0.062 0.000 0.796 412 K CB 1.884 34.357 32.500 -0.046 0.000 1.216 412 K HN 0.710 nan 8.250 nan 0.000 0.432 413 A N 3.528 126.324 122.820 -0.040 0.000 2.438 413 A HA 0.336 4.654 4.320 -0.005 0.000 0.280 413 A C -0.127 177.456 177.584 -0.001 0.000 1.160 413 A CA -0.387 51.636 52.037 -0.024 0.000 0.821 413 A CB 0.075 19.076 19.000 0.002 0.000 1.101 413 A HN 0.512 nan 8.150 nan 0.000 0.515 414 V N 2.914 122.824 119.914 -0.008 0.000 2.713 414 V HA 0.269 4.386 4.120 -0.005 0.000 0.307 414 V C -0.135 176.013 176.094 0.090 0.000 1.052 414 V CA -0.498 61.819 62.300 0.029 0.000 0.967 414 V CB 1.664 33.482 31.823 -0.008 0.000 1.019 414 V HN 0.954 nan 8.190 nan 0.000 0.459 415 H N 2.343 121.427 119.070 0.023 0.000 2.504 415 H HA 0.464 5.017 4.556 -0.005 0.000 0.322 415 H C -0.136 175.248 175.328 0.094 0.000 1.055 415 H CA -0.279 55.795 56.048 0.044 0.000 1.231 415 H CB 0.481 30.256 29.762 0.021 0.000 1.417 415 H HN 0.794 nan 8.280 nan 0.000 0.472 416 H N 0.000 118.833 119.070 -0.395 0.000 2.539 416 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 416 H CA 0.000 55.899 56.048 -0.248 0.000 1.023 416 H CB 0.000 29.652 29.762 -0.183 0.000 1.292 416 H HN 0.000 nan 8.280 nan 0.000 0.496